Compound Detail

CHEMBL310068

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COc1cc([C@@H]2c3cc4c(cc3C=C(/C=N/Nc3ccccc3)[C@H]2CO)OCO4)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL310068
Phase	Preclinical
Structure Type	MOL
InChI Key	CBKXAYQSYWEWQP-BNIPZOMRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

488.5

MW (Da)

4.68

ALogP

HBA

HBD

90.8

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SK-MEL-28 CHEMBL614919	IC50	6.29	6.29	510.0	1
P388 CHEMBL389	IC50	5.99	5.99	1020.0	1
A549 CHEMBL392	IC50	5.99	5.99	1020.0	1
CV-1 CHEMBL613507	IC50	5.99	5.99	1020.0	1
HT-29 CHEMBL384	IC50	5.69	5.69	2050.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SK-MEL-28	IC50	=	510.0	nM	6.29	Antineoplastic activity against MEL-28 human melanoma carcinoma cell cultures	-
P388	IC50	=	1020.0	nM	5.99	Antineoplastic activity against P-388 (murine leukemia) cell line.	-
A549	IC50	=	1020.0	nM	5.99	Antineoplastic activity against A-549 (human lung carcinoma) cell line.	-
CV-1	IC50	=	1020.0	nM	5.99	Antineoplastic activity against CV-1 (monkey kidney fibroblast) cell line.	-
HT-29	IC50	=	2050.0	nM	5.69	Antineoplastic activity against HT-29 (human colon carcinoma) 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