Compound Detail

CHEMBL2158088

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC1CC2=C(O1)c1ccccc1C(=O)C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2158088
Phase	Preclinical
Structure Type	MOL
InChI Key	RVZMPRQOWZEBMU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

214.2

MW (Da)

1.97

ALogP

HBA

HBD

43.4

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	5.96	5.96	1110.0	1
A549 CHEMBL392	IC50	5.11	4.815	7700.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	1110.0	nM	5.96	Cytotoxicity against human HL-60 cells assessed as reduction in cell viability i...	33158575
A549	IC50	=	7700.0	nM	5.11	Cytotoxicity against human A549 cells after 72 hrs by MTT assay	25677663
A549	IC50	=	30000.0	nM	4.52	Cytotoxicity against human A549 cells after 72 hrs by MTT assay in presence of N...	25677663

PubMed	DOI	Target Context	# Activities
23000294	10.1016/j.bmc.2012.08.041	Mycobacterium tuberculosis	3
25677663	10.1016/j.bmcl.2015.01.057	A549	3
31378595	10.1016/j.bmc.2019.07.045	Mycobacterium tuberculosis	3
31378595	10.1016/j.bmc.2019.07.045	Unchecked	3
25677663	10.1016/j.bmcl.2015.01.057	NAD(P)H dehydrogenase [quinone] 1	1
28214631	10.1016/j.ejmech.2017.02.004	NAD(P)H dehydrogenase [quinone] 1	1
28214631	10.1016/j.ejmech.2017.02.004	NADPH--cytochrome P450 reductase	1
28214631	10.1016/j.ejmech.2017.02.004	Unchecked	1
31378595	10.1016/j.bmc.2019.07.045	J774.A1	1
33158575	10.1016/j.ejmech.2020.112962	HL-60	1

Data from ChEMBL 36 via Core Engine