Compound Detail

CHEMBL2402950

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NC1CCC(Nc2nc(NCc3ccc(Br)cc3)c3ncn(C4CCCC4)c3n2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2402950
Phase	Preclinical
Structure Type	MOL
InChI Key	ASTVJGYXPMDUSA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

484.4

MW (Da)

5.00

ALogP

HBA

HBD

93.7

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	6.1	6.1	790.0	1
MCF7 CHEMBL387	IC50	6.07	6.07	850.0	1
HOS CHEMBL614736	IC50	6.0	6.0	995.0	1
K562 CHEMBL385	IC50	5.93	5.93	1168.0	1
G-361 CHEMBL614036	IC50	5.83	5.83	1475.0	1
HeLa CHEMBL399	IC50	5.82	5.82	1510.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	790.0	nM	6.1	Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h...	23829517
MCF7	IC50	=	850.0	nM	6.07	Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs...	23829517
HOS	IC50	=	995.0	nM	6.0	Cytotoxicity against human HOS cells assessed as growth inhibition after 72 hrs ...	23829517
K562	IC50	=	1168.0	nM	5.93	Cytotoxicity against human K562 cells assessed as growth inhibition after 72 hrs...	23829517
G-361	IC50	=	1475.0	nM	5.83	Cytotoxicity against human G361 cells assessed as growth inhibition after 72 hrs...	23829517
HeLa	IC50	=	1510.0	nM	5.82	Cytotoxicity against human HeLa cells assessed as growth inhibition after 72 hrs...	23829517

PubMed	DOI	Target Context	# Activities
23829517	10.1021/jm4006884	HeLa	1
23829517	10.1021/jm4006884	HCT-116	1
23829517	10.1021/jm4006884	HOS	1
23829517	10.1021/jm4006884	G-361	1
23829517	10.1021/jm4006884	MCF7	1
23829517	10.1021/jm4006884	K562	1

Data from ChEMBL 36 via Core Engine