Compound Detail

CHEMBL4590821

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Nc1nc(Nc2ccc(S(=O)(=O)NCCO)cc2)nc(OCC2CCCCC2)c1N=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4590821
Phase	Preclinical
Structure Type	MOL
InChI Key	BOCJDTQHHGUTIM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

450.5

MW (Da)

2.43

ALogP

HBA

HBD

168.9

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CDK2/Cyclin A2 CHEMBL3038469	IC50	9.15	9.15	0.7	1
Unchecked CHEMBL612545	IC50	7.25	6.57	56.0	2
CDK9/cyclin T1 CHEMBL2111389	IC50	5.58	5.58	2630.0	1
Cyclin-dependent kinase 7/ cyclin H CHEMBL2111288	IC50	5.32	5.32	4800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CDK2/Cyclin A2	IC50	=	0.7	nM	9.15	Inhibition of human CDK2/Cyclin A expressed in baculovirus infected Sf9 insect c...	30543440
Unchecked	IC50	=	56.0	nM	7.25	Inhibition of starfish oocyte CDK1/cyclin B1	30543440
Unchecked	IC50	=	1300.0	nM	5.89	Inhibition of CDK4/Cyclin D (unknown origin)	30543440
CDK9/cyclin T1	IC50	=	2630.0	nM	5.58	Inhibition of CDK9/Cyclin T (unknown origin)	30543440
Cyclin-dependent kinase 7/ cyclin H	IC50	=	4800.0	nM	5.32	Inhibition of CDK7/cyclin H (unknown origin)	30543440

PubMed	DOI	Target Context	# Activities
30543440	10.1021/acs.jmedchem.8b01469	Unchecked	2
30543440	10.1021/acs.jmedchem.8b01469	CDK9/cyclin T1	1
30543440	10.1021/acs.jmedchem.8b01469	CDK2/Cyclin A2	1
30543440	10.1021/acs.jmedchem.8b01469	Cyclin-dependent kinase 7/ cyclin H	1

Data from ChEMBL 36 via Core Engine