Compound Detail

CHEMBL284064

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CO[C@H]1[C@H](O)[C@H]2[C@@H](O[C@@H]1CN=[N+]=[N-])n1c3ccc([N+](=O)[O-])cc3c3c4c(c5c6cc([N+](=O)[O-])ccc6n2c5c31)C(=O)NC4=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL284064
Phase	Preclinical
Structure Type	MOL
InChI Key	ZJCRINOOQHDDHV-SFSUPHRBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

598.5

MW (Da)

3.74

ALogP

HBA

HBD

229.8

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	5.96	5.96	1100.0	1
HT-29 CHEMBL384	IC50	5.4	5.4	4000.0	1
L1210 CHEMBL386	IC50	5.19	5.19	6500.0	1
A549 CHEMBL392	IC50	4.78	4.78	16600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K562	IC50	=	1100.0	nM	5.96	Antiproliferative activity in vitro against K-562 (human leukemia) cell line.	11882002
HT-29	IC50	=	4000.0	nM	5.4	Antiproliferative activity in vitro against HT-29 (human colon carcinoma) cell l...	11882002
L1210	IC50	=	6500.0	nM	5.19	Antiproliferative activity tested in vitro against L1210 (murine leukemia) cell ...	11882002
A549	IC50	=	16600.0	nM	4.78	Antiproliferative activity in vitro against A549 (human non-small lung carcinoma...	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