Compound Detail

CHEMBL376532

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O=C1C=CC(O)(c2cc3ccc(F)cc3n2S(=O)(=O)c2ccccc2)C=C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL376532
Phase	Preclinical
Structure Type	MOL
InChI Key	NUKLBNRXGJLHIA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

383.4

MW (Da)

2.90

ALogP

HBA

HBD

76.4

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.0

IC50 2 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	7.52	7.52	30.0	1
Trypanosoma brucei CHEMBL612849	EC50	7.0	7.0	100.0	1
MRC5 CHEMBL614181	EC50	6.77	6.77	170.0	1
A549 CHEMBL392	IC50	6.3	6.3	500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	30.0	nM	7.52	Growth inhibition of human HCT116 cells after 72 hrs by MTT assay	17343370
Trypanosoma brucei	EC50	=	100.0	nM	7.0	Antitrypanosomal activity against blood stream form of Trypanosoma brucei after ...	22264753
MRC5	EC50	=	170.0	nM	6.77	Cytotoxicity against human MRC5 cells after 3 days by resazurin-based fluorescen...	22264753
A549	IC50	=	500.0	nM	6.3	Growth inhibition of human A549 cells after 72 hrs by MTT assay	17343370

PubMed	DOI	Target Context	# Activities
15658878	10.1021/jm040859h	Panel NCI-60 (60 carcinoma cell lines)	2
17343370	10.1021/jm061163m	NON-PROTEIN TARGET	2
17343370	10.1021/jm061163m	HCT-116	2
15658878	10.1021/jm040859h	HCT-116	1
15658878	10.1021/jm040859h	ACHN	1
17343370	10.1021/jm061163m	ACHN	1
17343370	10.1021/jm061163m	A549	1
22264753	10.1016/j.bmc.2011.12.018	Trypanosoma brucei	1
22264753	10.1016/j.bmc.2011.12.018	MRC5	1
22264753	10.1016/j.bmc.2011.12.018	ADMET	1

Data from ChEMBL 36 via Core Engine