Compound Detail

CHEMBL280320

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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c4c(ccc3nc2-1)OC(COC(C)=O)C4

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL280320
Phase	Preclinical
Structure Type	MOL
InChI Key	CYLFNPPSAIGLQD-CCKNNCGLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

462.5

MW (Da)

1.95

ALogP

HBA

HBD

117.0

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.37	8.165	4.3	2
HL-60 CHEMBL383	IC50	7.96	7.96	11.0	1
Bel-7402 CHEMBL614279	IC50	7.82	7.82	15.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	4.3	nM	8.37	In-vitro inhibitory concentration for human tumor HCT116 cell-line was determine...	15913996
HL-60	IC50	=	11.0	nM	7.96	In-vitro inhibitory concentration for human tumor HL60 cell-line was determined ...	15913996
Unchecked	IC50	=	11.0	nM	7.96	In-vitro inhibitory concentration for human tumor HELA cell-line was determined ...	15913996
Bel-7402	IC50	=	15.0	nM	7.82	In-vitro inhibitory concentration for human tumor BEL-7402 cell-line was determi...	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