Compound Detail

CHEMBL5280318

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)N32)OCCO4)cc2c1OCO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5280318
Phase	Preclinical
Structure Type	MOL
InChI Key	VRZYJONBHFPCAP-ORAYPTAESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

397.4

MW (Da)

2.66

ALogP

HBA

HBD

75.7

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 7.53

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	7.53	7.53	29.6	1
MCF7 CHEMBL387	IC50	7.45	7.45	35.4	1
HT-29 CHEMBL384	IC50	7.35	7.35	44.3	1
HCT-116 CHEMBL394	IC50	7.29	7.29	50.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K562	IC50	=	29.6	nM	7.53	Antiproliferative activity against human K562 cells measured after 72 hrs by MTT...	36471625
MCF7	IC50	=	35.4	nM	7.45	Antiproliferative activity against human MCF7 cells measured after 72 hrs by MTT...	36471625
HT-29	IC50	=	44.3	nM	7.35	Antiproliferative activity against human HT-29 cells measured after 72 hrs by MT...	36471625
HCT-116	IC50	=	50.9	nM	7.29	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