Compound Detail

CHEMBL83373

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COC(=O)[C@@H]1C(/C=N/NCC(F)(F)F)=Cc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL83373
Phase	Preclinical
Structure Type	MOL
InChI Key	HOAVRBAVUMWJNK-YVVPXMASSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

522.5

MW (Da)

3.90

ALogP

HBA

HBD

96.8

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	7.32	7.32	48.0	1
A549 CHEMBL392	IC50	6.72	6.72	190.0	1
P388 CHEMBL389	IC50	6.32	6.32	480.0	1
CV-1 CHEMBL613507	IC50	6.32	6.32	480.0	1
SK-MEL-28 CHEMBL614919	IC50	6.32	6.32	480.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	48.0	nM	7.32	Antineoplastic activity against HT-29 (human colon carcinoma) cell line.	-
A549	IC50	=	190.0	nM	6.72	Antineoplastic activity against A-549 (human lung carcinoma) cell line.	-
P388	IC50	=	480.0	nM	6.32	Antineoplastic activity against P-388 (murine leukemia) cell line.	-
SK-MEL-28	IC50	=	480.0	nM	6.32	Antineoplastic activity against MEL-28 human melanoma carcinoma cell cultures	-
CV-1	IC50	=	480.0	nM	6.32	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
-	10.1016/0960-894X(95)00432-S	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine