Compound Detail

CHEMBL4279359

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C=C1CCC2[C@](C)(CCC[C@]2(C)C(=O)OCCCOC(=O)[C@@H]2C(C=O)=Cc3cc4c(cc3[C@H]2c2cc(OC)c(OC)c(OC)c2)OCO4)[C@H]1CCc1ccc2c(OC(C)=O)ccc(OC(C)=O)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4279359
Phase	Preclinical
Structure Type	MOL
InChI Key	BLZZJISGFGIPMR-VNBYLQTESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

945.1

MW (Da)

9.68

ALogP

HBA

HBD

168.4

PSA (Å²)

0.03

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	5.82	5.82	1510.0	1
MCF7 CHEMBL387	IC50	5.66	5.66	2210.0	1
MG-63 CHEMBL614347	IC50	5.65	4.945	2230.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	1510.0	nM	5.82	Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay	29670695
MCF7	IC50	=	2210.0	nM	5.66	Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay	29670695
MG-63	IC50	=	2230.0	nM	5.65	Cytotoxicity against human MG63 cells after 72 hrs by MTT assay	29670695
MG-63	IC50	=	58200.0	nM	4.24	Cytotoxicity against human MG63 cells after 24 hrs by annexin-V-FITC/propidium i...	29670695

PubMed	DOI	Target Context	# Activities
29670695	10.1021/acsmedchemlett.7b00493	MG-63	5
29670695	10.1021/acsmedchemlett.7b00493	HT-29	2
29670695	10.1021/acsmedchemlett.7b00493	MCF7	2

Data from ChEMBL 36 via Core Engine