Compound Detail

CHEMBL363863

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CCc1c2c(nc3ccc4c(c13)CC(COC(C)=O)O4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL363863
Phase	Preclinical
Structure Type	MOL
InChI Key	FIBXFHBRSKSWLQ-SYESMYBYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

490.5

MW (Da)

2.51

ALogP

HBA

HBD

117.0

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	9.28	8.565	0.5	2
HL-60 CHEMBL383	IC50	8.04	8.04	9.1	1
Bel-7402 CHEMBL614279	IC50	7.96	7.96	11.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	0.52	nM	9.28	In-vitro inhibitory concentration for human tumor HCT116 cell-line was determine...	15913996
HL-60	IC50	=	9.1	nM	8.04	In-vitro inhibitory concentration for human tumor HL60 cell-line was determined ...	15913996
Bel-7402	IC50	=	11.0	nM	7.96	In-vitro inhibitory concentration for human tumor BEL-7402 cell-line was determi...	15913996
Unchecked	IC50	=	14.0	nM	7.85	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	Unchecked	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