Compound Detail

CHEMBL426972

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CC(C)c1cnc(NC(=O)Cc2ccccc2)s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL426972
Phase	Preclinical
Structure Type	MOL
InChI Key	IGRZXNLKVUEFDM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

260.4

MW (Da)

3.45

ALogP

HBA

HBD

42.0

PSA (Å²)

0.91

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 7.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 5 CHEMBL4036	IC50	7.19	7.19	64.0	1
Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605	IC50	7.01	6.86	98.0	2
CDK2/Cyclin A2 CHEMBL3038469	IC50	6.45	6.45	353.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	6.34	6.34	458.0	1
CDK7/Cyclin H/MNAT1 CHEMBL3038473	IC50	6.2	6.2	637.0	1
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	5.77	5.77	1700.0	1
CDK9/cyclin T1 CHEMBL2111389	IC50	5.47	5.47	3400.0	1
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	4.69	4.69	20400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 5	IC50	=	64.0	nM	7.19	Concentration required for inhibition of cyclin-dependent kinase 5 was measured ...	15482916
Cyclin-dependent kinase 2/cyclin E1	IC50	=	98.0	nM	7.01	Concentration required for 50% inhibition of cyclin dependant kinase 2-cyclin E ...	15482916
Cyclin-dependent kinase 2/cyclin E1	IC50	=	195.0	nM	6.71	Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus...	30234987
CDK2/Cyclin A2	IC50	=	353.0	nM	6.45	Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichi...	30234987
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	458.0	nM	6.34	Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infe...	30234987
CDK7/Cyclin H/MNAT1	IC50	=	637.0	nM	6.2	Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculov...	30234987
Cyclin-dependent kinase 1/cyclin B1	IC50	=	1700.0	nM	5.77	Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculoviru...	30234987
CDK9/cyclin T1	IC50	=	3400.0	nM	5.47	Inhibition of GST-tagged CDK9/CyclinT1 (unknown origin) expressed in Baculovirus...	30234987
Cyclin-dependent kinase 4/cyclin D1	IC50	=	20400.0	nM	4.69	Inhibition of GST-tagged CDK4/cyclin D1 (unknown origin) expressed in Baculoviru...	30234987

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5303304	HEK-293T	9
-	10.6019/CHEMBL5303304	U2OS	8
-	10.6019/CHEMBL5303304	Fibroblast	5
30234987	10.1021/acs.jmedchem.8b00049	HCT-116	5
30234987	10.1021/acs.jmedchem.8b00049	Cyclin-dependent kinase 5/CDK5 activator 1	2
-	10.6019/CHEMBL5308504	Bromodomain-containing protein 4	1
15482916	10.1016/j.bmcl.2004.09.006	Cyclin-dependent kinase 5	1
-	10.6019/CHEMBL5308504	Tyrosine-protein kinase ABL1	1
-	10.6019/CHEMBL5308504	Aurora kinase A	1
-	10.6019/CHEMBL5308504	Mitogen-activated protein kinase 1	1
-	10.6019/CHEMBL5308504	Glycogen synthase kinase-3 beta	1
-	10.6019/CHEMBL5308504	Cyclin-dependent kinase 2	1
-	10.6019/CHEMBL5308504	Casein kinase I isoform delta	1
30234987	10.1021/acs.jmedchem.8b00049	CDK9/cyclin T1	1
30234987	10.1021/acs.jmedchem.8b00049	CDK7/Cyclin H/MNAT1	1
30234987	10.1021/acs.jmedchem.8b00049	Cyclin-dependent kinase 4/cyclin D1	1
30234987	10.1021/acs.jmedchem.8b00049	CDK2/Cyclin A2	1
30234987	10.1021/acs.jmedchem.8b00049	Cyclin-dependent kinase 2/cyclin E1	1
30234987	10.1021/acs.jmedchem.8b00049	Cyclin-dependent kinase 1/cyclin B1	1
15482916	10.1016/j.bmcl.2004.09.006	Unchecked	1

Data from ChEMBL 36 via Core Engine