Compound Detail

CHEMBL142841

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C[S+]([O-])c1cc(CSc2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL142841
Phase	Preclinical
Structure Type	MOL
InChI Key	CDVVFTWMBBYLJY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

439.5

MW (Da)

5.01

ALogP

HBA

HBD

84.9

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ADMET CHEMBL612558	IC50	5.64	5.47	2300.0	2
Mitogen-activated protein kinase 14 CHEMBL260	IC50	5.47	5.47	3400.0	1
Homo sapiens CHEMBL372	IC50	5.05	4.985	9000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ADMET	IC50	=	2300.0	nM	5.64	Inhibition of the release of interleukin-1-beta from peripheral blood mononuclea...	12361396
Mitogen-activated protein kinase 14	IC50	=	3400.0	nM	5.47	Inhibition of Mitogen-activated protein kinase p38 (P38 MAPK)	12361396
ADMET	IC50	=	5000.0	nM	5.3	Inhibition of the release of tumor necrosis factor alpha from peripheral blood m...	12361396
Homo sapiens	IC50	=	9000.0	nM	5.05	Ability to inhibit the release of tumor necrosis factor alpha (TNF-alpha) from w...	12361396
Homo sapiens	IC50	=	12100.0	nM	4.92	Ability to inhibit the release of interleukin-1-beta (IL-1 beta) from whole bloo...	12361396

PubMed	DOI	Target Context	# Activities
12361396	10.1021/jm020873z	ADMET	2
12361396	10.1021/jm020873z	Homo sapiens	2
12361396	10.1021/jm020873z	Mitogen-activated protein kinase 14	1

Data from ChEMBL 36 via Core Engine