Compound Detail

CHEMBL193123

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL193123
Phase	Preclinical
Structure Type	MOL
InChI Key	FLJZGTSSEVLINH-YSYXNDDBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

406.4

MW (Da)

1.33

ALogP

HBA

HBD

110.9

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bel-7402 CHEMBL614279	IC50	8.59	8.59	2.6	1
Unchecked CHEMBL612545	IC50	8.49	8.49	3.2	1
HL-60 CHEMBL383	IC50	8.08	8.08	8.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bel-7402	IC50	=	2.6	nM	8.59	In-vitro inhibitory concentration for human tumor BEL-7402 cell-line was determi...	15913996
Unchecked	IC50	=	3.2	nM	8.49	In-vitro inhibitory concentration for human tumor HCT116 cell-line was determine...	15913996
HL-60	IC50	=	8.4	nM	8.08	In-vitro inhibitory concentration for human tumor HL60 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	ADMET	2
15913996	10.1016/j.bmcl.2005.04.063	HL-60	1
15913996	10.1016/j.bmcl.2005.04.063	Bel-7402	1
15913996	10.1016/j.bmcl.2005.04.063	Unchecked	1
15913996	10.1016/j.bmcl.2005.04.063	HeLa	1

Data from ChEMBL 36 via Core Engine