Compound Detail

CHEMBL2398554

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CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=S)N[C@H]3CCCC[C@@H]3N3CCCC3)CCC[C@]21C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2398554
Phase	Preclinical
Structure Type	MOL
InChI Key	QPGCMAOXBNQIEY-MPMJOJAYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

495.8

MW (Da)

6.69

ALogP

HBA

HBD

27.3

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
EJ CHEMBL614292	IC50	5.37	5.37	4290.0	1
Jurkat CHEMBL397	IC50	5.35	5.35	4500.0	1
5637 CHEMBL612565	IC50	5.29	5.29	5180.0	1
HeLa CHEMBL399	IC50	5.24	5.24	5760.0	1
PC-3 CHEMBL390	IC50	5.18	5.18	6570.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
EJ	IC50	=	4290.0	nM	5.37	Cytotoxicity against human EJ cells assessed as growth inhibition after 72 hrs b...	23707051
Jurkat	IC50	=	4500.0	nM	5.35	Cytotoxicity against human Jurkat cells assessed as growth inhibition after 72 h...	23707051
5637	IC50	=	5180.0	nM	5.29	Cytotoxicity against human 5637 cells assessed as growth inhibition after 72 hrs...	23707051
HeLa	IC50	=	5760.0	nM	5.24	Cytotoxicity against human HeLa cells assessed as growth inhibition after 72 hrs...	23707051
PC-3	IC50	=	6570.0	nM	5.18	Cytotoxicity against human PC3 cells assessed as growth inhibition after 72 hrs ...	23707051

PubMed	DOI	Target Context	# Activities
23707051	10.1016/j.bmcl.2013.04.069	EJ	10
23707051	10.1016/j.bmcl.2013.04.069	Jurkat	1
23707051	10.1016/j.bmcl.2013.04.069	HeLa	1
23707051	10.1016/j.bmcl.2013.04.069	PC-3	1
23707051	10.1016/j.bmcl.2013.04.069	5637	1

Data from ChEMBL 36 via Core Engine