Compound Detail

CHEMBL5277560

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O=C1NC(=O)N2[C@H](c3cc(Cl)nc(Cl)c3)c3cc4c(cc3C[C@@H]12)OCCO4

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5277560
Phase	Preclinical
Structure Type	MOL
InChI Key	XGGGXLUBPLFHJW-MEDUHNTESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

406.2

MW (Da)

2.73

ALogP

HBA

HBD

80.8

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 6.45

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	6.45	6.45	356.8	1
MCF7 CHEMBL387	IC50	6.4	6.4	399.5	1
K562 CHEMBL385	IC50	6.37	6.37	424.4	1
HCT-116 CHEMBL394	IC50	6.27	6.27	532.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	356.8	nM	6.45	Antiproliferative activity against human HT-29 cells measured after 72 hrs by MT...	36471625
MCF7	IC50	=	399.5	nM	6.4	Antiproliferative activity against human MCF7 cells measured after 72 hrs by MTT...	36471625
K562	IC50	=	424.4	nM	6.37	Antiproliferative activity against human K562 cells measured after 72 hrs by MTT...	36471625
HCT-116	IC50	=	532.7	nM	6.27	Antiproliferative activity against human HCT-116 cells measured after 72 hrs by ...	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