Compound Detail

CHEMBL5290952

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COc1c(Cl)cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)N32)OCCO4)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5290952
Phase	Preclinical
Structure Type	MOL
InChI Key	FVTBMJITRBCVOY-KPZWWZAWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

422.3

MW (Da)

4.24

ALogP

HBA

HBD

57.2

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 8.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	8.24	8.24	5.8	1
MCF7 CHEMBL387	IC50	8.23	8.23	5.9	1
HT-29 CHEMBL384	IC50	8.22	8.22	6.0	1
K562 CHEMBL385	IC50	8.2	8.2	6.3	1

Parameter	Value	Units	Species
CL	589.26	mL.min-1.kg-1	Homo sapiens
T1/2	0.04917	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	5.8	nM	8.24	Antiproliferative activity against human HCT-116 cells measured after 72 hrs by ...	36471625
MCF7	IC50	=	5.9	nM	8.23	Antiproliferative activity against human MCF7 cells measured after 72 hrs by MTT...	36471625
HT-29	IC50	=	6.0	nM	8.22	Antiproliferative activity against human HT-29 cells measured after 72 hrs by MT...	36471625
K562	IC50	=	6.3	nM	8.2	Antiproliferative activity against human K562 cells measured after 72 hrs by MTT...	36471625

PubMed	DOI	Target Context	# Activities
36471625	10.1021/acs.jmedchem.2c01595	ADMET	2
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