Compound Detail

CHEMBL1230165

SILMITASERTIB

🧪 Phase II

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🧪 Phase II

O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1230165
Name	SILMITASERTIB
Phase	Phase II
Structure Type	MOL
InChI Key	MUOKSQABCJCOPU-UHFFFAOYSA-N

Known Names

CX 4945 Cx-4945 Cx-4945 free acid CX4945 Silmitasertib

Targets

194

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Mechanisms

Molecular Properties

349.8

MW (Da)

4.88

ALogP

HBA

HBD

75.1

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Flags

Chemical Probe

USAN Stem

-sertib

Extended Properties

Molecular Formula	C19H12ClN3O2
MW	349.78
Aromatic Rings	4
Heavy Atoms	25
NP-Likeness	-1.20

Mechanism of Action

Mechanism	Action Type	Target	Direct	Efficacy
Casein kinase II alpha inhibitor	INHIBITOR	Casein kinase II subunit alpha	✓	✓

Indications

Severe Acute Respiratory Syndrome Carcinoma, Basal Cell Cholangiocarcinoma Medulloblastoma Multiple Myeloma

Activity Summary

IC50 136 meas. best 9.52

Kd 50 meas. best 9.52

Ki 5 meas. best 9.66

EC50 3 meas. best 6.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Casein kinase II alpha'/ beta CHEMBL3883328	Ki	9.66	9.66	0.2	1
Unchecked CHEMBL612545	Ki	9.65	9.65	0.2	1
Casein kinase II alpha'/ beta CHEMBL3883328	IC50	9.52	9.52	0.3	1
Unchecked CHEMBL612545	Kd	9.52	8.66	0.3	2
Casein kinase II subunit alpha CHEMBL3629	Ki	9.42	9.42	0.4	1
Casein kinase 2 CHEMBL3832943	Ki	9.42	9.42	0.4	1
Casein kinase II CHEMBL2095191	Ki	9.42	9.42	0.4	1
Casein kinase II subunit alpha CHEMBL3629	Kd	9.42	9.3067	0.4	3
Casein kinase II subunit alpha CHEMBL3629	IC50	9.3	8.0323	0.5	22
Dual specificity protein kinase CLK1 CHEMBL4224	Kd	9.27	8.56	0.5	2
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	9.26	8.6343	0.6	7
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Kd	9.11	8.1975	0.8	4
Casein kinase II subunit alpha' CHEMBL4070	Kd	9.0	9.0	1.0	1
Casein kinase II subunit alpha' CHEMBL4070	IC50	9.0	7.352	1.0	5
Casein kinase II CHEMBL2095191	IC50	9.0	8.372	1.0	5
Unchecked CHEMBL612545	IC50	9.0	6.96	1.0	5
Casein kinase 2 CHEMBL3832943	IC50	8.81	7.834	1.5	5
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	8.72	8.0186	1.9	7
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	8.59	8.275	2.6	2
Casein kinase I CHEMBL2111458	IC50	8.4	8.4	4.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	8.34	8.224	4.6	5
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	8.07	8.01	8.6	3
Dual specificity protein kinase CLK3 CHEMBL4226	Kd	8.0	8.0	10.0	1
Death-associated protein kinase 3 CHEMBL2468	IC50	7.77	7.77	17.0	3
MAP kinase-activated protein kinase 3 CHEMBL4670	Kd	7.58	7.58	26.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	7.51	7.51	30.8	1
Serine/threonine-protein kinase TBK1 CHEMBL5408	IC50	7.46	7.46	35.0	3
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	7.46	7.3933	35.0	3
Glycogen synthase kinase-3 beta CHEMBL262	Kd	7.42	6.18	37.8	4
Dual specificity protein kinase CLK3 CHEMBL4226	IC50	7.39	7.334	41.0	5
Homeodomain-interacting protein kinase 3 CHEMBL4577	IC50	7.35	7.35	45.0	3
Serine/threonine-protein kinase pim-1 CHEMBL2147	IC50	7.34	7.335	46.0	4
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	7.25	7.25	56.0	1
Cyclin-dependent kinase 1 CHEMBL308	IC50	7.25	7.25	56.0	1
Cyclin-dependent kinase 1/cyclin B CHEMBL2094127	IC50	7.25	7.25	56.0	1
Serine/threonine-protein kinase 10 CHEMBL3981	Kd	7.02	7.02	96.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	7.0	7.0	99.2	1
Serine/threonine-protein kinase pim-2 CHEMBL4523	IC50	6.73	6.73	186.0	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	6.72	6.03	190.0	2
STE20-like serine/threonine-protein kinase CHEMBL4202	Kd	6.66	6.66	220.0	1
5'-AMP-activated protein kinase subunit gamma-2 CHEMBL2453	Kd	6.46	6.46	344.0	1
Cyclin-dependent kinase 5 CHEMBL4036	Kd	6.29	6.29	514.0	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	Kd	6.17	6.17	672.0	1
Serine/threonine-protein kinase ICK CHEMBL1163126	Kd	6.05	6.05	884.0	1
3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288	IC50	6.0	6.0	1000.0	1
Casein kinase 2 CHEMBL3832943	EC50	6.0	5.64	1000.0	2
Bone morphogenetic protein receptor type-2 CHEMBL5467	Kd	5.98	5.98	1056.0	1
MIA PaCa-2 CHEMBL614725	IC50	5.96	5.96	1100.0	1
Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma CHEMBL1770034	Kd	5.95	5.95	1112.0	1
Cyclin-dependent kinase 16 CHEMBL4597	Kd	5.92	5.92	1213.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	2009.0	ng.hr.mL-1	Mus musculus
AUC	42343.0	ng.hr.mL-1	Rattus norvegicus
AUC	5646.0	ng.hr.mL-1	Canis lupus familiaris
AUC	216.1	-	Chlorocebus sabaeus
AUC	38919.58	ng.hr.mL-1	Rattus norvegicus
AUC	39994.05	ng.hr.mL-1	Rattus norvegicus
CL	41.67	mL.min-1.kg-1	Mus musculus
CL	1.667	mL.min-1.kg-1	Rattus norvegicus
CL	11.67	mL.min-1.kg-1	Canis lupus familiaris
CL	10.5	mL.min-1.kg-1	Rattus norvegicus
Cmax	889.13	nM	Mus musculus
Cmax	21067.53	nM	Rattus norvegicus
Cmax	6226.77	nM	Canis lupus familiaris
Cmax	19400.77	nM	Rattus norvegicus
F	20.0	%	Mus musculus
F	48.0	%	Rattus norvegicus
F	51.0	%	Canis lupus familiaris
MRT	6.52	hr	Rattus norvegicus
T1/2	5.0	hr	Mus musculus
T1/2	11.6	hr	Rattus norvegicus
T1/2	8.3	hr	Canis lupus familiaris
T1/2	5.82	hr	Rattus norvegicus
Tmax	2.0	hr	Rattus norvegicus
Vd	2.39	L.kg-1	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Casein kinase II alpha'/ beta	Ki	=	0.22	nM	9.66	Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as sub...	22169261
Unchecked	Ki	=	0.223	nM	9.65	Binding affinity to human recombinant CK2alpha2beta2 using RRRDDDSDDD peptide as...	34323071
Unchecked	Kd	=	0.3	nM	9.52	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Casein kinase II alpha'/ beta	IC50	=	0.3	nM	9.52	Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as sub...	22169261
Casein kinase 2	Ki	=	0.38	nM	9.42	Inhibition of CK2 (unknown origin)	33834781
Casein kinase II subunit alpha	Kd	=	0.38	nM	9.42	Binding affinity to CK2alpha (unknown origin) assessed as dissociation constant	36883902
Casein kinase II	Ki	=	0.38	nM	9.42	Inhibition of recombinant human CK2 holoenzyme using RRRDDDSDDD as substrate mea...	27017545
Casein kinase II subunit alpha	Ki	=	0.38	nM	9.42	Inhibition of CK2alpha (unknown origin) using RRRADDSDDDDD as substrate in prese...	31400711
Casein kinase II subunit alpha	IC50	=	0.5	nM	9.3	Displacement of 5-TAMRA-labeled ARC-1530 from CK2alpha (unknown origin) (1 to 33...	30217463
Dual specificity protein kinase CLK1	Kd	=	0.54	nM	9.27	Binding affinity to human CLK1 assessed as equilibrium dissociation constant mea...	36876904
Dual specificity protein kinase CLK2	IC50	=	0.55	nM	9.26	Inhibition of CLK2 (unknown origin)	36745746
Dual specificity protein kinase CLK2	IC50	=	0.55	nM	9.26	Inhibition of human CLK2 incubated for 2 hrs	33834781
Casein kinase II subunit alpha	Kd	=	0.5623	nM	9.25	Inhibition of ARC-1504 binding to CK2alpha (unknown origin) (1 to 335 residues) ...	28274673
Casein kinase II subunit alpha	Kd	=	0.56	nM	9.25	Inhibition of ARC-1504 binding to CK2alpha (unknown origin) (1 to 335 residues) ...	28274673
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Kd	=	0.775	nM	9.11	Binding affinity to human DYRK1A assessed as equilibrium dissociation constant m...	36876904
Casein kinase II subunit alpha	IC50	=	1.0	nM	9.0	Inhibition of human recombinant CK2alpha by radiometric assay	21174434
Casein kinase II subunit alpha'	Kd	=	1.0	nM	9.0	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Casein kinase II	IC50	=	1.0	nM	9.0	Inhibition of human recombinant CK2 assessed as inhibition of [gamma33P]ATP inco...	21174434
Casein kinase II	IC50	=	1.0	nM	9.0	Inhibition of human recombinant CK2 using RRRDDDSDDD as substrate by radiometric...	21982499
Casein kinase II subunit alpha	IC50	=	1.0	nM	9.0	Inhibition of recombinant human CK2alpha in presence of ATP at Km concentration ...	32883634

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4689842	HEK-293T	262
-	10.6019/CHEMBL4689842	U2OS	262
-	10.6019/CHEMBL4689842	Fibroblast	260
35450378	10.1021/acsmedchemlett.1c00630	CAL-27	16
-	10.6019/CHEMBL5674860	Colon cancer organoid	12
24012124	10.1016/j.bmcl.2013.08.043	Casein kinase II	12
-	10.6019/CHEMBL5724558	Colon cancer organoid	12
33834781	10.1021/acs.jmedchem.1c00131	HCT-116	11
22832316	10.1016/j.bmcl.2012.07.031	Casein kinase II	11
38116412	10.1021/acsmedchemlett.3c00274	Casein kinase 2	10
37077385	10.1021/acsmedchemlett.2c00530	Unchecked	9
33834781	10.1021/acs.jmedchem.1c00131	ADMET	9
22832316	10.1016/j.bmcl.2012.07.031	LNCaP	8
-	10.6019/CHEMBL5724696	U2OS	8
21174434	10.1021/jm101251q	Mus musculus	7
24012124	10.1016/j.bmcl.2013.08.043	A549	7
36883902	10.1021/acs.jmedchem.2c01887	Glycogen synthase kinase-3 beta	7
21174434	10.1021/jm101251q	Canis familiaris	6
22832316	10.1016/j.bmcl.2012.07.031	Casein kinase II subunit alpha	6
-	10.6019/CHEMBL5608141	Colon cancer organoid	6

Data from ChEMBL 36 via Core Engine