Compound Detail

CHEMBL3603847

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CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3603847
Phase	Preclinical
Structure Type	MOL
InChI Key	OBJNFLYHUXWUPF-IZZDOVSWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

566.1

MW (Da)

6.33

ALogP

HBA

HBD

115.0

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula	C31H28ClN7O2
MW	566.07
Aromatic Rings	5
Heavy Atoms	41
NP-Likeness	-1.13

Activity Summary

IC50 36 meas. best 9.0

EC50 2 meas. best 8.0

Ki 1 meas. best 6.59

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
KOPTK1 CHEMBL4483252	IC50	9.0	9.0	1.0	1
Cyclin-dependent kinase 7 CHEMBL3055	IC50	8.49	7.765	3.2	8
CDK7/Cyclin H/MNAT1 CHEMBL3038473	EC50	8.0	8.0	10.0	1
Cyclin-dependent kinase 7/ cyclin H CHEMBL2111288	IC50	7.95	7.095	11.3	4
MV4-11 CHEMBL613835	IC50	7.51	7.51	30.7	1
HL-60 CHEMBL383	EC50	7.42	7.42	38.0	1
Jurkat CHEMBL397	IC50	7.3	7.3	50.0	1
Cyclin-dependent kinase 13 CHEMBL1795192	IC50	6.65	6.3533	225.0	3
CDK7/Cyclin H/MNAT1 CHEMBL3038473	IC50	6.62	6.54	238.0	3
CDK7/Cyclin H/MNAT1 CHEMBL3038473	Ki	6.59	6.59	255.0	1
CDK12/Cyclin K CHEMBL4106169	IC50	6.43	6.24	371.0	2
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	6.26	6.26	550.0	1
Mitogen-activated protein kinase 9 CHEMBL4179	IC50	6.26	6.26	550.0	1
CDK2/Cyclin A2 CHEMBL3038469	IC50	6.26	6.26	550.0	1
Mitogen-activated protein kinase kinase kinase 11 CHEMBL2708	IC50	6.26	6.26	550.0	1
Mitogen-activated protein kinase 8 CHEMBL2276	IC50	6.26	6.26	550.0	1
CDK9/cyclin T1 CHEMBL2111389	IC50	6.26	5.905	550.0	2
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	6.26	6.26	550.0	1
Cyclin-dependent kinase 13/Cyclin-K CHEMBL4296067	IC50	6.2	6.2	628.0	1
Cyclin-dependent kinase 12 CHEMBL3559692	IC50	6.06	6.0533	864.0	3
THP-1 CHEMBL614245	IC50	4.11	4.11	77000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	129.0	mL.min-1.kg-1	Mus musculus
CL	129.0	mL.min-1.kg-1	Mus musculus
T1/2	0.75	hr	Mus musculus
T1/2	0.75	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KOPTK1	IC50	=	1.0	nM	9.0	Cytotoxicity against human KOPTK1 cells assessed as reduction in cell viability	31514062
Cyclin-dependent kinase 7	IC50	=	3.2	nM	8.49	Competitive inhibition of human CDK7 in presence of ATP	26115571
Cyclin-dependent kinase 7	IC50	=	3.2	nM	8.49	Inhibition of human CDK7 incubated for 180 mins by LanthaScreen Eu Kinase bindin...	33135887
Cyclin-dependent kinase 7	IC50	=	3.2	nM	8.49	Inhibition of CDK7 (unknown origin)	35235745
Cyclin-dependent kinase 7	IC50	=	6.91	nM	8.16	Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incu...	39140066
CDK7/Cyclin H/MNAT1	EC50	=	10.0	nM	8.0	Competitive irreversible inhibition of CDK7/cyclinH/MAT1 (unknown origin)	31477350
Cyclin-dependent kinase 7/ cyclin H	IC50	=	11.3	nM	7.95	In Vitro Kinase Assay: In vitro kinase assays with immunoprecipitated proteins (...	-
Cyclin-dependent kinase 7	IC50	=	22.0	nM	7.66	Inhibition of CDK7 (unknown origin) assessed as phosphorylation of ULight 4EBP1 ...	36384292
Cyclin-dependent kinase 7	IC50	=	27.0	nM	7.57	Inhibition of CDK7 (unknown origin) after 4 hrs	31514062
MV4-11	IC50	=	30.7	nM	7.51	Antiproliferative activity against human MV4-11 cells assessed as inhibition of ...	39140066
Cyclin-dependent kinase 7/ cyclin H	IC50	=	33.5	nM	7.47	In Vitro Kinase Assay: In vitro kinase assays with immunoprecipitated proteins (...	-
HL-60	EC50	=	38.0	nM	7.42	Antiproliferative activity against human HL60 cells after 72 hrs by CellTiter-Gl...	31477350
Jurkat	IC50	=	50.0	nM	7.3	Cytotoxicity against human Jurkat cells assessed as cell viability after 72 hrs ...	26115571
Cyclin-dependent kinase 7/ cyclin H	IC50	=	201.0	nM	6.7	In Vitro Kinase Assay: In vitro kinase assays with immunoprecipitated proteins (...	-
Cyclin-dependent kinase 13	IC50	=	225.0	nM	6.65	Inhibition of CDK13 (unknown origin)	33135887
Cyclin-dependent kinase 7	IC50	=	230.0	nM	6.64	Inhibition of CDK7 (unknown origin)	38852339
CDK7/Cyclin H/MNAT1	IC50	=	238.0	nM	6.62	Competitive irreversible inhibition of CDK7/cyclinH/MAT1 (unknown origin) in pre...	31477350
CDK7/Cyclin H/MNAT1	IC50	=	238.0	nM	6.62	Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) pre incubated up to 60 mins f...	32150405
Cyclin-dependent kinase 7	IC50	=	240.0	nM	6.62	Inhibition of CDK7 (unknown origin) in human HAP1 cells incubated for 6 hrs by W...	36561076
CDK7/Cyclin H/MNAT1	Ki	=	255.0	nM	6.59	Competitive irreversible inhibition of CDK7/cyclinH/MAT1 (unknown origin) using ...	31477350

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5303300	HEK-293T	304
-	10.6019/CHEMBL5303300	U2OS	304
-	10.6019/CHEMBL5303300	Fibroblast	304
31477350	10.1016/j.bmcl.2019.126637	CDK7/Cyclin H/MNAT1	7
31360115	10.7150/ijbs.35138	Unchecked	6
-	10.6019/CHEMBL5303304	U2OS	6
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
31514062	10.1016/j.ejmech.2019.111641	KOPTK1	2
31477350	10.1016/j.bmcl.2019.126637	CDK12/Cyclin K	2
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
32150405	10.1021/acs.jmedchem.9b01985	ADMET	2
31477350	10.1016/j.bmcl.2019.126637	Cyclin-dependent kinase 13/Cyclin-K	1
33135887	10.1021/acs.jmedchem.0c00766	Cyclin-dependent kinase 12	1
32150405	10.1021/acs.jmedchem.9b01985	CDK7/Cyclin H/MNAT1	1
32150405	10.1021/acs.jmedchem.9b01985	Cyclin-dependent kinase 13	1
32150405	10.1021/acs.jmedchem.9b01985	Cyclin-dependent kinase 12	1
31477350	10.1016/j.bmcl.2019.126637	HL-60	1
31514062	10.1016/j.ejmech.2019.111641	Cyclin-dependent kinase 7	1
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1

Data from ChEMBL 36 via Core Engine