Compound Detail

CHEMBL5270097

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COc1cc([C@@H]2c3cc4c(cc3C[C@H]3C(=O)NC(=O)N23)OCCO4)cc2c1OCO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5270097
Phase	Preclinical
Structure Type	MOL
InChI Key	LFFSXBRAZMWMJF-SCLBCKFNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

410.4

MW (Da)

1.76

ALogP

HBA

HBD

95.6

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 7.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	7.44	7.44	36.2	1
HCT-116 CHEMBL394	IC50	7.33	7.33	46.9	1
HT-29 CHEMBL384	IC50	7.13	7.13	74.8	1
K562 CHEMBL385	IC50	7.04	7.04	91.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	36.2	nM	7.44	Antiproliferative activity against human MCF7 cells measured after 72 hrs by MTT...	36471625
HCT-116	IC50	=	46.9	nM	7.33	Antiproliferative activity against human HCT-116 cells measured after 72 hrs by ...	36471625
HT-29	IC50	=	74.8	nM	7.13	Antiproliferative activity against human HT-29 cells measured after 72 hrs by MT...	36471625
K562	IC50	=	91.7	nM	7.04	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