Compound Detail

CHEMBL189205

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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(ccc4occc43)nc2-1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL189205
Phase	Preclinical
Structure Type	MOL
InChI Key	XAKSFKIRXULJAY-QFIPXVFZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

388.4

MW (Da)

2.83

ALogP

HBA

HBD

94.6

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.8	8.31	1.6	2
Bel-7402 CHEMBL614279	IC50	8.8	8.8	1.6	1
HL-60 CHEMBL383	IC50	8.52	8.52	3.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bel-7402	IC50	=	1.6	nM	8.8	In-vitro inhibitory concentration for human tumor BEL-7402 cell-line was determi...	15913996
Unchecked	IC50	=	1.6	nM	8.8	In-vitro inhibitory concentration for human tumor HCT116 cell-line was determine...	15913996
HL-60	IC50	=	3.0	nM	8.52	In-vitro inhibitory concentration for human tumor HL60 cell-line was determined ...	15913996
Unchecked	IC50	=	15.0	nM	7.82	In-vitro inhibitory concentration for human tumor HELA cell-line was determined ...	15913996

PubMed	DOI	Target Context	# Activities
15913996	10.1016/j.bmcl.2005.04.063	Mus musculus	6
15913996	10.1016/j.bmcl.2005.04.063	Unchecked	2
15913996	10.1016/j.bmcl.2005.04.063	ADMET	2
15913996	10.1016/j.bmcl.2005.04.063	HL-60	1
15913996	10.1016/j.bmcl.2005.04.063	Bel-7402	1

Data from ChEMBL 36 via Core Engine