Compound Detail

CHEMBL5285093

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COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)N32)OCCCO4)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5285093
Phase	Preclinical
Structure Type	MOL
InChI Key	IEAMJFOSVSVWQE-YCRPNKLZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

427.4

MW (Da)

3.34

ALogP

HBA

HBD

75.7

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 7.23

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	7.23	7.23	58.8	1
HT-29 CHEMBL384	IC50	7.09	7.09	81.9	1
K562 CHEMBL385	IC50	6.97	6.97	107.0	1
HCT-116 CHEMBL394	IC50	6.92	6.92	119.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	58.8	nM	7.23	Antiproliferative activity against human MCF7 cells measured after 72 hrs by MTT...	36471625
HT-29	IC50	=	81.9	nM	7.09	Antiproliferative activity against human HT-29 cells measured after 72 hrs by MT...	36471625
K562	IC50	=	107.0	nM	6.97	Antiproliferative activity against human K562 cells measured after 72 hrs by MTT...	36471625
HCT-116	IC50	=	119.4	nM	6.92	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