Compound Detail

CHEMBL4439321

ATUVECICLIB

Phase I

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Phase I

COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@](C)(=N)=O)c2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4439321
Name	ATUVECICLIB
Phase	Phase I
Structure Type	MOL
InChI Key	ACWKGTGIJRCOOM-HHHXNRCGSA-N

Known Names

Atuveciclib

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Molecular Properties

387.4

MW (Da)

3.61

ALogP

HBA

HBD

100.8

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Single Enantiomer

USAN Stem

-ciclib

Extended Properties

Molecular Formula	C18H18FN5O2S
MW	387.44
Aromatic Rings	3
Heavy Atoms	27
NP-Likeness	-1.40

Indications

Leukemia

Activity Summary

IC50 67 meas. best 8.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CDK9/cyclin T1 CHEMBL2111389	IC50	8.3	7.8527	5.0	11
Cyclin-dependent kinase 9 CHEMBL3116	IC50	8.22	7.016	6.0	5
Unchecked CHEMBL612545	IC50	7.89	6.575	13.0	8
Glycogen synthase kinase-3 alpha CHEMBL2850	IC50	7.35	7.35	45.0	2
Glycogen synthase kinase-3 beta CHEMBL262	IC50	7.06	7.06	87.0	2
PANC-1 CHEMBL614139	IC50	6.96	6.96	110.0	1
CDK9/Cyclin K CHEMBL3038475	IC50	6.82	6.82	150.0	1
MOLM-13 CHEMBL3706572	IC50	6.7	6.605	200.0	2
HCT-116 CHEMBL394	IC50	6.58	6.055	260.0	2
A-431 CHEMBL614069	IC50	6.47	6.47	340.0	1
Cyclin-dependent kinase 2 CHEMBL301	IC50	6.33	6.165	470.0	2
MV4-11 CHEMBL613835	IC50	6.25	6.25	560.0	1
MDA-MB-436 CHEMBL4296465	IC50	6.2	6.2	630.0	1
NCI-H1975 CHEMBL614348	IC50	6.14	6.14	720.0	1
CDK3/cyclin E CHEMBL2111444	IC50	6.05	6.05	890.0	1
Cyclin-dependent kinase 2/cyclin A CHEMBL2094128	IC50	6.01	6.01	975.2	1
Cyclin-dependent kinase 2/cyclin E CHEMBL2094126	IC50	6.0	6.0	1000.0	1
Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605	IC50	6.0	5.98	1000.0	2
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	5.96	5.96	1100.0	1
MDA-MB-231 CHEMBL400	IC50	5.88	5.88	1320.0	1
Tyrosine-protein kinase Yes CHEMBL2073	IC50	5.83	5.83	1495.0	1
B16 CHEMBL381	IC50	5.83	5.83	1470.0	1
HeLa CHEMBL399	IC50	5.82	5.82	1500.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	5.8	5.8	1600.0	1
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	IC50	5.78	5.78	1650.0	1
Ephrin type-A receptor 1 CHEMBL5810	IC50	5.76	5.76	1737.0	1
BT-549 CHEMBL614072	IC50	5.7	5.7	2010.0	1
Ephrin type-B receptor 1 CHEMBL5072	IC50	5.69	5.69	2032.0	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	IC50	5.68	5.68	2081.0	1
L02 CHEMBL4296457	IC50	5.59	5.59	2550.0	1
HepG2 CHEMBL395	IC50	5.57	5.57	2700.0	1
Tyrosine-protein kinase ABL2 CHEMBL4014	IC50	5.55	5.55	2843.0	1
Mitogen-activated protein kinase kinase kinase 9 CHEMBL2872	IC50	5.52	5.52	3010.0	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	IC50	5.48	5.48	3340.0	1
A549 CHEMBL392	IC50	5.48	5.48	3290.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	IC50	5.45	5.45	3514.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	5.28	5.28	5293.0	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	IC50	5.26	5.26	5454.0	1
MCF7 CHEMBL387	IC50	5.26	5.26	5520.0	1
Tyrosine-protein kinase Fgr CHEMBL4454	IC50	5.11	5.11	7754.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
F	54.0	%	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CDK9/cyclin T1	IC50	=	5.0	nM	8.3	Inhibition of recombinant full length His-tagged human CDK9/cyclin-T1 expressed ...	31238183
CDK9/cyclin T1	IC50	=	6.0	nM	8.22	Selectivity interaction (Merck Millipore (enzymatic assay) ) EUB0001631a CDK9	-
Cyclin-dependent kinase 9	IC50	=	6.0	nM	8.22	Inhibition of CDK9 (unknown origin)	36332552
CDK9/cyclin T1	IC50	=	6.0	nM	8.22	Inhibition of C-terminal His6-tagged human CDK9/cyclin-T1 expressed in baculovir...	32866383
CDK9/cyclin T1	IC50	=	8.8	nM	8.06	Inhibition of CDK9/cyclin T1 (unknown origin) using as PDKtide substrate incubat...	36332552
Unchecked	IC50	=	13.0	nM	7.89	CDK9/CycT1 Kinase Assay: For the assay 50 nl of a 100 fold concentrated solution...	-
Cyclin-dependent kinase 9	IC50	=	13.0	nM	7.89	Inhibition of CDK9 (unknown origin) in presence of ATP	37837671
CDK9/cyclin T1	IC50	=	13.0	nM	7.89	Inhibition of CDK9/cyclin T1 (unknown origin)	38564299
CDK9/cyclin T1	IC50	=	13.0	nM	7.89	Affinity Biochemical interaction: (TR-FRET assay (inhibition of CDK9/cyclinT1 ph...	-
CDK9/cyclin T1	IC50	=	13.0	nM	7.89	Inhibition of His-tagged full-length recombinant human CDK9/Cyclin T1 expressed ...	35485642
CDK9/cyclin T1	IC50	=	13.0	nM	7.89	Inhibition of recombinant full length His-tagged human CDK9/cyclin T1 expressed ...	32870008
CDK9/cyclin T1	IC50	=	13.1	nM	7.88	Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK or hi...	33338869
Unchecked	IC50	=	16.0	nM	7.8	CDK9/CycT1 Kinase Assay: For the assay 50 nl of a 100 fold concentrated solution...	-
CDK9/cyclin T1	IC50	=	19.0	nM	7.72	Competitive reversible inhibition of recombinant full-length His-tagged human CD...	31477350
Unchecked	IC50	=	25.0	nM	7.6	CDK9/CycT1 Kinase Assay: For the assay 50 nl of a 100 fold concentrated solution...	-
Glycogen synthase kinase-3 alpha	IC50	=	45.0	nM	7.35	Inhibition of human GSK3alpha	32866383
Glycogen synthase kinase-3 alpha	IC50	=	45.0	nM	7.35	Selectivity interaction (Merck Millipore (enzymatic assay) ) EUB0001631a GSK3A	-
Glycogen synthase kinase-3 beta	IC50	=	87.0	nM	7.06	Selectivity interaction (Merck Millipore (enzymatic assay) ) EUB0001631a GSK3B	-
Glycogen synthase kinase-3 beta	IC50	=	87.0	nM	7.06	Inhibition of human GSK3beta	32866383
PANC-1	IC50	=	110.0	nM	6.96	Antiproliferative activity against human PANC-1 cells assessed as cell growth in...	36332552

Literature References

PubMed	DOI	Target Context	# Activities
37870244	10.1021/acs.jmedchem.3c01400	Unchecked	11
-	10.6019/CHEMBL5303304	Fibroblast	9
-	10.6019/CHEMBL5303304	U2OS	9
-	10.6019/CHEMBL5303304	HEK-293T	8
33338869	10.1016/j.ejmech.2020.113091	MV4-11	6
-	10.6019/CHEMBL5465560	Cyclin-dependent kinase 5/CDK5 activator 1	3
-	10.6019/CHEMBL5465560	Cyclin-dependent kinase 2/cyclin E	3
-	10.6019/CHEMBL5465560	CDK3/cyclin E	3
-	10.6019/CHEMBL5465560	Calcium/calmodulin-dependent protein kinase type II subunit delta	2
-	10.6019/CHEMBL5465560	CDK1/Cyclin E	2
-	10.6019/CHEMBL5465560	CDK9/Cyclin K	2
-	10.6019/CHEMBL5465560	Glycogen synthase kinase-3 alpha	2
31477350	10.1016/j.bmcl.2019.126637	Unchecked	2
-	10.6019/CHEMBL5444388	Cyclin-dependent kinase 9	2
31477350	10.1016/j.bmcl.2019.126637	CDK9/cyclin T1	2
33338869	10.1016/j.ejmech.2020.113091	Protein cereblon/CDK9	2
-	10.6019/CHEMBL5465560	Calcium/calmodulin-dependent protein kinase type II subunit gamma	2
-	10.6019/CHEMBL5465560	Calcium/calmodulin-dependent protein kinase type II subunit beta	2
-	10.6019/CHEMBL5465560	Glycogen synthase kinase-3 beta	2
32787081	10.1021/acs.jmedchem.0c00962	Cyclin-dependent kinase 9	2

Data from ChEMBL 36 via Core Engine