Compound Detail

CHEMBL280788

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CO[C@H]1[C@@H]2OC[C@H]1O[C@@H]1[C@H]2n2c3ccccc3c3c4c(c5c6cc([N+](=O)[O-])ccc6n1c5c32)C(=O)NC4=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL280788
Phase	Preclinical
Structure Type	MOL
InChI Key	VSNLGWYASCQAOY-SFSUPHRBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

510.5

MW (Da)

3.56

ALogP

HBA

HBD

126.9

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	6.7	6.7	200.0	1
HT-29 CHEMBL384	IC50	6.52	6.52	300.0	1
A549 CHEMBL392	IC50	6.52	6.52	300.0	1
L1210 CHEMBL386	IC50	6.16	6.16	700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K562	IC50	=	200.0	nM	6.7	Antiproliferative activity in vitro against K-562 (human leukemia) cell line.	11882002
HT-29	IC50	=	300.0	nM	6.52	Antiproliferative activity in vitro against HT-29 (human colon carcinoma) cell l...	11882002
A549	IC50	=	300.0	nM	6.52	Antiproliferative activity in vitro against A549 (human non-small lung carcinoma...	11882002
L1210	IC50	=	700.0	nM	6.16	Antiproliferative activity tested in vitro against L1210 (murine leukemia) cell ...	11882002

PubMed	DOI	Target Context	# Activities
11882002	10.1021/jm011045t	L1210	2
11882002	10.1021/jm011045t	HT-29	1
11882002	10.1021/jm011045t	A549	1
11882002	10.1021/jm011045t	K562	1

Data from ChEMBL 36 via Core Engine