Compound Detail

CHEMBL3621997

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CC(C)c1ccc(/C=C/C(=O)c2ccc(NC3C4=C(OC3(C)C)c3ccccc3C(=O)C4=O)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3621997
Phase	Preclinical
Structure Type	MOL
InChI Key	MZRQTEJEOVDTGI-WOJGMQOQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

491.6

MW (Da)

6.47

ALogP

HBA

HBD

72.5

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	6.85	6.85	140.0	1
HCT-116 CHEMBL394	IC50	5.81	5.81	1560.0	1
SF-295 CHEMBL614908	IC50	5.79	5.79	1620.0	1
PBMC CHEMBL613107	IC50	5.64	5.64	2280.0	1
OVCAR-8 CHEMBL612555	IC50	5.59	5.59	2540.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	140.0	nM	6.85	Cytotoxicity against human HL60 cells after 72 hrs by MTT assay	-
HCT-116	IC50	=	1560.0	nM	5.81	Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay	-
SF-295	IC50	=	1620.0	nM	5.79	Cytotoxicity against human SF295 cells after 72 hrs by MTT assay	-
PBMC	IC50	=	2280.0	nM	5.64	Cytotoxicity against human PBMC cells after 72 hrs by MTT assay	-
OVCAR-8	IC50	=	2540.0	nM	5.59	Cytotoxicity against human OVCAR8 cells after 72 hrs by MTT assay	-

PubMed	DOI	Target Context	# Activities
-	10.1039/C4MD00371C	PBMC	3
-	10.1039/C4MD00371C	HCT-116	2
-	10.1039/C4MD00371C	OVCAR-8	2
-	10.1039/C4MD00371C	HL-60	1
-	10.1039/C4MD00371C	SF-295	1

Data from ChEMBL 36 via Core Engine