Compound Detail

CHEMBL1224765

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Cn1ccnc1/C=C1\CCC/C(=C\c2nccn2C)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1224765
Phase	Preclinical
Structure Type	MOL
InChI Key	KEXFRSQPDAZKQR-DCIPZJNNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

282.4

MW (Da)

2.37

ALogP

HBA

HBD

52.7

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.03

EC50 1 meas. best 5.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	7.03	7.03	94.0	1
DU-145 CHEMBL613508	IC50	6.2	6.2	630.0	1
MDA-MB-231 CHEMBL400	EC50	5.72	5.72	1900.0	1
Unchecked CHEMBL612545	IC50	4.32	4.32	48000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	94.0	nM	7.03	Cytotoxicity against human PC3 cells after 5 days by trypan blue exclusion assay	24531225
DU-145	IC50	=	630.0	nM	6.2	Cytotoxicity against human DU145 cells after 5 days by trypan blue exclusion ass...	24531225
MDA-MB-231	EC50	=	1900.0	nM	5.72	Cytotoxicity against human MDA-MB-231 cells after 72 hrs by SRB assay	20728364
Unchecked	IC50	=	48000.0	nM	4.32	Inhibition of NF-kappaB activation in human K562 cells	20728364

PubMed	DOI	Target Context	# Activities
20728364	10.1016/j.bmc.2010.07.063	Unchecked	1
20728364	10.1016/j.bmc.2010.07.063	MDA-MB-231	1
24531225	10.1016/j.ejmech.2014.01.041	PC-3	1
24531225	10.1016/j.ejmech.2014.01.041	DU-145	1

Data from ChEMBL 36 via Core Engine