Compound Detail

CHEMBL83213

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COC(=O)[C@H]1[C@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2[C@H](OC(C)=O)[C@H]1COC(C)=O)OCO3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL83213
Phase	Preclinical
Structure Type	MOL
InChI Key	JRUHMBRISVCTBB-YCXHYSRHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

530.5

MW (Da)

3.16

ALogP

HBA

HBD

125.0

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	5.96	5.96	1100.0	1
P388 CHEMBL389	IC50	5.96	5.96	1100.0	1
A549 CHEMBL392	IC50	5.96	5.96	1100.0	1
CV-1 CHEMBL613507	IC50	5.96	5.96	1100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
P388	IC50	=	1100.0	nM	5.96	Antineoplastic activity against P-388 (murine leukemia) cell line.	-
A549	IC50	=	1100.0	nM	5.96	Antineoplastic activity against A-549 (human lung carcinoma) cell line.	-
HT-29	IC50	=	1100.0	nM	5.96	Antineoplastic activity against HT-29 (human colon carcinoma) cell line.	-
CV-1	IC50	=	1100.0	nM	5.96	Antineoplastic activity against CV-1 (monkey kidney fibroblast) cell line.	-

PubMed	DOI	Target Context	# Activities
-	10.1016/0960-894X(95)00432-S	P388	1
-	10.1016/0960-894X(95)00432-S	A549	1
-	10.1016/0960-894X(95)00432-S	HT-29	1
-	10.1016/0960-894X(95)00432-S	CV-1	1

Data from ChEMBL 36 via Core Engine