Compound Detail

CHEMBL564829

MILCICLIB

🧪 Phase II

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🧪 Phase II

CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL564829
Name	MILCICLIB
Phase	Phase II
Structure Type	MOL
InChI Key	RXZMYLDMFYNEIM-UHFFFAOYSA-N

Known Names

Milciclib PHA 848125 Pha-848125

109

Targets

138

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Mechanisms

Molecular Properties

460.6

MW (Da)

2.57

ALogP

HBA

HBD

91.2

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

USAN Stem

-ciclib

Extended Properties

Molecular Formula	C25H32N8O
MW	460.59
Aromatic Rings	3
Heavy Atoms	34
NP-Likeness	-1.15

Mechanism of Action

Mechanism	Action Type	Target	Direct	Efficacy
Cyclin-dependent kinase 1 inhibitor	INHIBITOR	Cyclin-dependent kinase 1	✓	✓
Cyclin-dependent kinase 2 inhibitor	INHIBITOR	Cyclin-dependent kinase 2	✓	✓
Cyclin-dependent kinase 4 inhibitor	INHIBITOR	Cyclin-dependent kinase 4	✓	✓
Nerve growth factor receptor Trk-A inhibitor	INHIBITOR	High affinity nerve growth factor receptor	✓	✓

Indications

Carcinoma, Hepatocellular Thymoma Thymoma

Activity Summary

Kd 88 meas. best 8.52

IC50 50 meas. best 8.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-G-associated kinase CHEMBL4355	Kd	8.52	8.52	3.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	8.4	7.1333	4.0	3
Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605	IC50	8.3	7.265	5.0	2
CDK2/Cyclin A2 CHEMBL3038469	IC50	8.1	7.47	8.0	3
Dual specificity protein kinase CLK1 CHEMBL4224	Kd	8.1	8.1	8.0	1
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	8.05	6.79	9.0	3
Wee1-like protein kinase CHEMBL5491	Kd	7.89	7.8767	13.0	3
Dual specificity protein kinase CLK4 CHEMBL4203	Kd	7.75	7.75	18.0	1
Wee1-like protein kinase 2 CHEMBL5095	Kd	7.58	7.58	26.6	1
Cyclin-dependent kinase 2 CHEMBL301	IC50	7.35	7.168	45.0	5
Cyclin-dependent kinase 1 CHEMBL308	IC50	7.35	7.35	45.0	1
Cyclin-dependent kinase 4 CHEMBL331	IC50	7.35	7.35	45.0	1
Trypanosoma brucei brucei CHEMBL612851	IC50	7.32	7.045	48.0	2
High affinity nerve growth factor receptor CHEMBL2815	IC50	7.28	7.28	53.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Kd	7.27	7.27	54.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Kd	6.98	6.98	105.0	1
Serine/threonine-protein kinase SIK2 CHEMBL5699	Kd	6.96	6.96	110.0	1
Serine/threonine-protein kinase D3 CHEMBL2595	Kd	6.87	6.87	135.0	1
Serine/threonine-protein kinase D2 CHEMBL4900	Kd	6.84	6.84	143.0	1
Ephrin type-A receptor 5 CHEMBL3987	Kd	6.83	6.83	147.0	1
Cyclin-dependent kinase 7/ cyclin H CHEMBL2111288	IC50	6.82	6.82	150.0	2
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	6.8	6.73	160.0	2
A2780 CHEMBL614004	IC50	6.7	6.7	200.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	6.68	6.68	209.0	1
Mitogen-activated protein kinase kinase kinase kinase 1 CHEMBL5749	Kd	6.67	6.67	212.0	1
Casein kinase I isoform delta CHEMBL2828	Kd	6.63	6.63	236.0	1
Serine/threonine-protein kinase SIK3 CHEMBL6149	Kd	6.58	6.58	266.0	1
CDK7/Cyclin H/MNAT1 CHEMBL3038473	IC50	6.57	6.57	270.0	1
Cyclin-dependent kinase 7 CHEMBL3055	Kd	6.54	6.54	285.0	1
Interleukin-1 receptor-associated kinase 3 CHEMBL5081	Kd	6.54	6.54	291.0	1
MDA-MB-231 CHEMBL400	IC50	6.51	6.51	310.0	2
General transcription and DNA repair factor IIH helicase subunit XPD CHEMBL4105743	Kd	6.48	6.48	329.0	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Kd	6.47	6.47	342.0	1
Myosin light chain kinase CHEMBL4627	Kd	6.46	6.46	350.0	1
Casein kinase I isoform epsilon CHEMBL4937	Kd	6.44	6.44	366.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	6.32	6.32	478.0	1
Activin receptor type-1 CHEMBL5903	Kd	6.32	6.32	477.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	Kd	6.29	6.29	512.0	1
Cyclin-dependent kinase 16 CHEMBL4597	Kd	6.28	6.28	526.0	1
Unchecked CHEMBL612545	IC50	6.24	5.935	579.0	4
Trypanosoma brucei CHEMBL612849	IC50	6.21	6.21	610.0	1
Tyrosine-protein kinase Lck CHEMBL258	Kd	6.2	6.2	625.0	1
Ephrin type-A receptor 2 CHEMBL2068	Kd	6.18	6.18	661.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	6.17	6.17	668.0	1
Serine/threonine-protein kinase LATS1 CHEMBL6167	Kd	6.17	6.17	681.0	1
Breakpoint cluster region protein CHEMBL5146	Kd	6.16	6.16	685.0	1
MM1.S CHEMBL4296471	IC50	6.14	6.14	720.0	1
Cyclin-dependent kinase 2 CHEMBL301	Kd	6.13	6.13	739.0	1
Ephrin type-B receptor 2 CHEMBL3290	Kd	6.12	6.12	767.0	1
Leishmania infantum CHEMBL612848	IC50	6.07	6.07	850.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-G-associated kinase	Kd	=	3.0	nM	8.52	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	4.0	nM	8.4	Inhibition of CDK5/p35 (unknown origin)	30543440
Cyclin-dependent kinase 2/cyclin E1	IC50	=	5.0	nM	8.3	Inhibition of CDK2/Cyclin E (unknown origin)	30543440
CDK2/Cyclin A2	IC50	=	8.0	nM	8.1	Inhibition of CDK2/Cyclin A (unknown origin)	30543440
Dual specificity protein kinase CLK1	Kd	=	8.0	nM	8.1	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Cyclin-dependent kinase 1/cyclin B1	IC50	=	9.0	nM	8.05	Inhibition of CDK1/Cyclin B (unknown origin)	30543440
Wee1-like protein kinase	Kd	=	13.0	nM	7.89	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Wee1-like protein kinase	Kd	=	13.6	nM	7.87	Binding affinity to recombinant human N-terminal His6-tagged Wee1 kinase domain ...	28792760
Wee1-like protein kinase	Kd	=	13.6	nM	7.87	Binding affinity to Wee1 (unknown origin) assessed as dissociation constant	32688199
Dual specificity protein kinase CLK4	Kd	=	18.0	nM	7.75	Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ...	29191878
Wee1-like protein kinase 2	Kd	=	26.6	nM	7.58	Binding affinity to recombinant human N-terminal His6-tagged Wee2 kinase domain ...	28792760
Cyclin-dependent kinase 2	IC50	=	45.0	nM	7.35	Inhibition of CDK2/Cyclin A	19603809
Cyclin-dependent kinase 1	IC50	=	45.0	nM	7.35	Inhibition of CDK1 (unknown origin)	38569434
CDK2/Cyclin A2	IC50	=	45.0	nM	7.35	Inhibition of CDK2/cyclin A (unknown origin)	33636537
Cyclin-dependent kinase 2	IC50	=	45.0	nM	7.35	Inhibition of CDK2 (unknown origin)	32707525
Cyclin-dependent kinase 2	IC50	=	45.0	nM	7.35	Inhibition of CDK2 (unknown origin)	28911822
Cyclin-dependent kinase 2	IC50	=	45.0	nM	7.35	Inhibition of CDK2 (unknown origin)	38569434
Cyclin-dependent kinase 4	IC50	=	45.0	nM	7.35	Inhibition of CDK4 (unknown origin)	38569434
Trypanosoma brucei brucei	IC50	=	48.0	nM	7.32	Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form...	30647879
High affinity nerve growth factor receptor	IC50	=	53.0	nM	7.28	Inhibition of TRKA	19603809

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4689842	U2OS	588
-	10.6019/CHEMBL4689842	Fibroblast	588
-	10.6019/CHEMBL4689842	HEK-293T	588
-	10.6019/CHEMBL5303300	U2OS	304
-	10.6019/CHEMBL5303300	Fibroblast	304
-	10.6019/CHEMBL5303300	HEK-293T	304
19603809	10.1021/jm9006559	Unchecked	9
-	10.6019/CHEMBL5058564	U2OS	9
-	10.6019/CHEMBL5058564	Fibroblast	9
-	10.6019/CHEMBL5058564	HEK-293T	8
19603809	10.1021/jm9006559	A2780	8
19603809	10.1021/jm9006559	Cyclin-dependent kinase 2	6
28792760	10.1021/acs.jmedchem.7b00996	Wee1-like protein kinase	5
38126712	10.1021/acs.jmedchem.3c01980	HCT-116	5
30647879	10.1039/C8MD00319J	Trypanosoma brucei brucei	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
29191878	10.1126/science.aan4368	Unchecked	4
27519462	10.1016/j.bmc.2016.07.069	Trypanosoma brucei	3
28792760	10.1021/acs.jmedchem.7b00996	Wee1-like protein kinase 2	2
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2

Data from ChEMBL 36 via Core Engine