Compound Detail

CHEMBL374724

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CC(C)=CC1=C(O)C(=O)c2ccccc2C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL374724
Phase	Preclinical
Structure Type	MOL
InChI Key	HXRBQSOSCSKMTM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

228.2

MW (Da)

2.84

ALogP

HBA

HBD

54.4

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 5.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PBMC CHEMBL613107	IC50	5.68	5.68	2100.0	1
HL-60 CHEMBL383	IC50	4.56	4.56	27740.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PBMC	IC50	=	2100.0	nM	5.68	Cytotoxicity against human PBMC after 72 hrs by alamar blue assay	20378360
HL-60	IC50	=	27740.0	nM	4.56	Cytotoxicity against human promyelocytic leukemia HL60 cell line by MTT assay	17249647

PubMed	DOI	Target Context	# Activities
23535320	10.1016/j.ejmech.2013.02.038	Unchecked	4
21820768	10.1016/j.ejmech.2011.07.026	Mycobacterium tuberculosis	3
23535320	10.1016/j.ejmech.2013.02.038	Leishmania amazonensis	2
23535320	10.1016/j.ejmech.2013.02.038	Leishmania infantum	2
17249647	10.1021/jm060849b	No relevant target	1
17249647	10.1021/jm060849b	HL-60	1
18378461	10.1016/j.bmc.2008.03.032	Trypanosoma cruzi	1
18045742	10.1016/j.ejmech.2007.10.015	Trypanosoma cruzi	1
20378360	10.1016/j.bmc.2010.03.029	Trypanosoma cruzi	1
20378360	10.1016/j.bmc.2010.03.029	PBMC	1
21820768	10.1016/j.ejmech.2011.07.026	PBMC	1
23535320	10.1016/j.ejmech.2013.02.038	ADMET	1

Data from ChEMBL 36 via Core Engine