Compound Detail

CHEMBL189937

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL189937
Phase	Preclinical
Structure Type	MOL
InChI Key	NTQUCCVMCHSPRQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

483.4

MW (Da)

4.13

ALogP

HBA

HBD

75.1

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H27BrN6O
MW	483.41
Aromatic Rings	3
Heavy Atoms	31
NP-Likeness	-1.15

Activity Summary

IC50 12 meas. best 8.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	8.3	8.3	5.0	1
Cyclin-dependent kinase 4/cyclin D CHEMBL2095942	IC50	8.3	8.3	5.0	2
Cyclin-dependent kinase 4 CHEMBL331	IC50	8.3	8.3	5.0	1
HCT-116 CHEMBL394	IC50	6.66	6.66	220.0	1
Cyclin-dependent kinase 2/cyclin A CHEMBL2094128	IC50	6.36	6.36	439.0	2
Cyclin-dependent kinase 2 CHEMBL301	IC50	6.36	6.36	439.0	1
CDK2/Cyclin A2 CHEMBL3038469	IC50	6.36	6.36	439.0	1
Cyclin-dependent kinase 2/cyclin E CHEMBL2094126	IC50	6.02	6.02	950.0	1
Fibroblast growth factor receptor CHEMBL2095217	IC50	5.76	5.76	1740.0	1
Cyclin-dependent kinase 1/cyclin B CHEMBL2094127	IC50	5.58	5.58	2615.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 4/cyclin D	IC50	=	5.0	nM	8.3	Inhibition of [32P]ATP binding to Cyclin dependant kinase 4-cyclin D	15801830
Cyclin-dependent kinase 4/cyclin D	IC50	=	5.0	nM	8.3	Inhibition of Cyclin-dependent kinase 4-cyclinD	15801831
Cyclin-dependent kinase 4	IC50	=	5.0	nM	8.3	Inhibition of CDK4 (unknown origin) using GST-fused pRb (792 to 928) as substrat...	26115571
Cyclin-dependent kinase 4/cyclin D1	IC50	=	5.0	nM	8.3	Inhibition of Cdk4/Cyclin D (unknown origin) using retinoblastoma protein substr...	-
HCT-116	IC50	=	220.0	nM	6.66	In vitro inhibitory concentration is measured by the incorporation of [14C]thymi...	15801830
Cyclin-dependent kinase 2/cyclin A	IC50	=	439.0	nM	6.36	Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A	15801830
Cyclin-dependent kinase 2/cyclin A	IC50	=	439.0	nM	6.36	Inhibition of Cyclin dependent kinase 2-cyclin A	15801831
Cyclin-dependent kinase 2	IC50	=	439.0	nM	6.36	Inhibition of CDK2 (unknown origin) using GST-fused pRb (792 to 928) as substrat...	26115571
CDK2/Cyclin A2	IC50	=	439.0	nM	6.36	Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substr...	-
Cyclin-dependent kinase 2/cyclin E	IC50	=	950.0	nM	6.02	Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E	15801830
Fibroblast growth factor receptor	IC50	=	1740.0	nM	5.76	Inhibition of FGFR (unknown origin) using poly (4:1) glutamate-tyrosine substrat...	-
Cyclin-dependent kinase 1/cyclin B	IC50	=	2615.0	nM	5.58	Inhibition of [32P]ATP binding to Cyclin dependent kinase 1-cyclin B	15801830

Literature References

PubMed	DOI	Target Context	# Activities
15801830	10.1021/jm049355+	Cyclin-dependent kinase 4/cyclin D	1
15801830	10.1021/jm049355+	Cyclin-dependent kinase 1/cyclin B	1
15801830	10.1021/jm049355+	Cyclin-dependent kinase 2/cyclin A	1
15801830	10.1021/jm049355+	Cyclin-dependent kinase 2/cyclin E	1
15801830	10.1021/jm049355+	HCT-116	1
15801830	10.1021/jm049355+	MDA-MB-435	1
15801831	10.1021/jm049354h	Cyclin-dependent kinase 4/cyclin D	1
15801831	10.1021/jm049354h	Cyclin-dependent kinase 2/cyclin A	1
26115571	10.1016/j.bmcl.2015.05.100	Cyclin-dependent kinase 4	1
26115571	10.1016/j.bmcl.2015.05.100	Cyclin-dependent kinase 2	1

Data from ChEMBL 36 via Core Engine