Compound Detail

CHEMBL1531003

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COc1cccc2c1C(=O)C=C(C)C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1531003
Phase	Preclinical
Structure Type	MOL
InChI Key	ITNOIFSYUBMQKB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

202.2

MW (Da)

2.02

ALogP

HBA

HBD

43.4

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C12H10O3
MW	202.21
Aromatic Rings	1
Heavy Atoms	15
NP-Likeness	1.15

Activity Summary

IC50 12 meas. best 5.7

EC50 2 meas. best 5.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.7	5.5067	2000.0	3
Leishmania major CHEMBL612879	IC50	5.48	5.48	3300.0	1
NON-PROTEIN TARGET CHEMBL3879801	EC50	5.4	5.4	4000.0	1
A549 CHEMBL392	IC50	5.4	5.4	4000.0	1
MCF7 CHEMBL387	IC50	5.3	5.3	5000.0	1
SK-MEL-28 CHEMBL614919	IC50	5.3	5.3	5000.0	1
Mitochondrial import inner membrane translocase subunit TIM23 CHEMBL1741180	IC50	5.27	5.27	5320.0	1
Mitochondrial import inner membrane translocase subunit TIM10 CHEMBL1741194	IC50	4.88	4.88	13200.0	1
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	4.84	4.84	14400.0	1
PBMC CHEMBL613107	EC50	4.8	4.8	16000.0	1
Unchecked CHEMBL612545	IC50	4.78	4.78	16600.0	1
RAW264.7 CHEMBL612557	IC50	4.35	4.35	45000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	2000.0	nM	5.7	Growth inhibition of mouse B16F10 cells by MTT assay	26706169
NON-PROTEIN TARGET	IC50	=	3000.0	nM	5.52	Growth inhibition of human Hs683 cells by MTT assay	26706169
Leishmania major	IC50	=	3300.0	nM	5.48	Antileishmanial activity against Leishmania major promastigotes incubated for 48...	22858297
NON-PROTEIN TARGET	EC50	=	4000.0	nM	5.4	Cytotoxicity against human INA-6 cells assessed as viable fractions using annexi...	22019229
A549	IC50	=	4000.0	nM	5.4	Growth inhibition of human A549 cells by MTT assay	26706169
MCF7	IC50	=	5000.0	nM	5.3	Growth inhibition of human MCF7 cells by MTT assay	26706169
SK-MEL-28	IC50	=	5000.0	nM	5.3	Growth inhibition of human SK-MEL-28 cells by MTT assay	26706169
NON-PROTEIN TARGET	IC50	=	5000.0	nM	5.3	Growth inhibition of human U373 cells by MTT assay	26706169
Mitochondrial import inner membrane translocase subunit TIM23	IC50	=	5320.0	nM	5.27	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Mitochondrial import inner membrane translocase subunit TIM10	IC50	=	13200.0	nM	4.88	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Apoptotic protease-activating factor 1	IC50	=	14400.0	nM	4.84	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore...	-
PBMC	EC50	=	16000.0	nM	4.8	Cytotoxicity against human PBMC cells assessed as viable fractions using annexin...	22019229
Unchecked	IC50	=	16600.0	nM	4.78	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-...	-
RAW264.7	IC50	=	45000.0	nM	4.35	Toxicity against mouse RAW264.7 cells by XTT assay	22858297

Literature References

PubMed	DOI	Target Context	# Activities
26706169	10.1016/j.bmcl.2015.12.017	NON-PROTEIN TARGET	4
22019229	10.1016/j.ejmech.2011.09.012	NON-PROTEIN TARGET	1
22019229	10.1016/j.ejmech.2011.09.012	PBMC	1
22858297	10.1016/j.bmc.2012.06.055	Leishmania major	1
22858297	10.1016/j.bmc.2012.06.055	RAW264.7	1
22858297	10.1016/j.bmc.2012.06.055	Unchecked	1
26706169	10.1016/j.bmcl.2015.12.017	A549	1
26706169	10.1016/j.bmcl.2015.12.017	MCF7	1
26706169	10.1016/j.bmcl.2015.12.017	SK-MEL-28	1

Data from ChEMBL 36 via Core Engine