Compound Detail

CHEMBL3621992

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CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1Nc1ccc(C(=O)/C=C/c2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3621992
Phase	Preclinical
Structure Type	MOL
InChI Key	IZAYQOKSONRKCE-SFQUDFHCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

449.5

MW (Da)

5.35

ALogP

HBA

HBD

72.5

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	7.4	7.4	40.0	1
SF-295 CHEMBL614908	IC50	6.43	6.43	370.0	1
HCT-116 CHEMBL394	IC50	6.15	6.15	710.0	1
OVCAR-8 CHEMBL612555	IC50	5.82	5.82	1530.0	1
PBMC CHEMBL613107	IC50	5.66	5.66	2200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	40.0	nM	7.4	Cytotoxicity against human HL60 cells after 72 hrs by MTT assay	-
SF-295	IC50	=	370.0	nM	6.43	Cytotoxicity against human SF295 cells after 72 hrs by MTT assay	-
HCT-116	IC50	=	710.0	nM	6.15	Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay	-
OVCAR-8	IC50	=	1530.0	nM	5.82	Cytotoxicity against human OVCAR8 cells after 72 hrs by MTT assay	-
PBMC	IC50	=	2200.0	nM	5.66	Cytotoxicity against human PBMC 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