Compound Detail

CHEMBL374365

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Cc1ccc(S(=O)(=O)n2c(C3(O)C=CC(=O)C=C3)cc3ccncc32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL374365
Phase	Preclinical
Structure Type	MOL
InChI Key	QRMFVUWCQJYLQX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

380.4

MW (Da)

2.46

ALogP

HBA

HBD

89.3

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.58

IC50 2 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei CHEMBL612849	EC50	7.58	7.58	26.0	1
HCT-116 CHEMBL394	IC50	7.52	7.52	30.0	1
MRC5 CHEMBL614181	EC50	7.36	7.36	44.0	1
A549 CHEMBL392	IC50	6.3	6.3	500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei	EC50	=	26.0	nM	7.58	Antitrypanosomal activity against blood stream form of Trypanosoma brucei after ...	22264753
HCT-116	IC50	=	30.0	nM	7.52	Growth inhibition of human HCT116 cells after 72 hrs by MTT assay	17343370
MRC5	EC50	=	44.0	nM	7.36	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
17343370	10.1021/jm061163m	NON-PROTEIN TARGET	3
17343370	10.1021/jm061163m	HCT-116	2
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