Compound Detail

CHEMBL310329

Enter ChEMBL ID:

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

COC(=O)[C@H]1[C@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2C(=O)[C@H]1CO)OCO3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL310329
Phase	Preclinical
Structure Type	MOL
InChI Key	ZOGBVXILEBPEES-VHKYSDTDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

444.4

MW (Da)

2.17

ALogP

HBA

HBD

109.8

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	5.25	5.25	5630.0	1
P388 CHEMBL389	IC50	5.25	5.25	5630.0	1
A549 CHEMBL392	IC50	5.25	5.25	5630.0	1
CV-1 CHEMBL613507	IC50	5.25	5.25	5630.0	1
SK-MEL-28 CHEMBL614919	IC50	5.25	5.25	5630.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
P388	IC50	=	5630.0	nM	5.25	Antineoplastic activity against P-388 (murine leukemia) cell line.	-
A549	IC50	=	5630.0	nM	5.25	Antineoplastic activity against A-549 (human lung carcinoma) cell line.	-
HT-29	IC50	=	5630.0	nM	5.25	Antineoplastic activity against HT-29 (human colon carcinoma) cell line.	-
SK-MEL-28	IC50	=	5630.0	nM	5.25	Antineoplastic activity against MEL-28 human melanoma carcinoma cell cultures	-
CV-1	IC50	=	5630.0	nM	5.25	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	SK-MEL-28	1
-	10.1016/0960-894X(95)00432-S	CV-1	1

Data from ChEMBL 36 via Core Engine