Compound Detail

CHEMBL5271208

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COc1cc([C@@H]2c3cc4c(cc3C[C@H]3C(=O)NC(=O)N23)OCCO4)cc([N+](=O)[O-])c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5271208
Phase	Preclinical
Structure Type	MOL
InChI Key	BKCGPDDTIVMFPA-KBXCAEBGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

441.4

MW (Da)

1.95

ALogP

HBA

HBD

129.5

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 7.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	7.5	7.5	31.6	1
MCF7 CHEMBL387	IC50	7.39	7.39	40.7	1
HT-29 CHEMBL384	IC50	7.3	7.3	49.9	1
K562 CHEMBL385	IC50	7.27	7.27	53.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	31.6	nM	7.5	Antiproliferative activity against human HCT-116 cells measured after 72 hrs by ...	36471625
MCF7	IC50	=	40.7	nM	7.39	Antiproliferative activity against human MCF7 cells measured after 72 hrs by MTT...	36471625
HT-29	IC50	=	49.9	nM	7.3	Antiproliferative activity against human HT-29 cells measured after 72 hrs by MT...	36471625
K562	IC50	=	53.4	nM	7.27	Antiproliferative activity against human K562 cells measured after 72 hrs by MTT...	36471625

PubMed	DOI	Target Context	# Activities
36471625	10.1021/acs.jmedchem.2c01595	K562	1
36471625	10.1021/acs.jmedchem.2c01595	MCF7	1
36471625	10.1021/acs.jmedchem.2c01595	HT-29	1
36471625	10.1021/acs.jmedchem.2c01595	HCT-116	1

Data from ChEMBL 36 via Core Engine