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Compound Detail

CHEMBL113419

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CSc1nc(-c2ccc(F)cc2)c(-c2ccncc2)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL113419
Phase Preclinical
Structure Type MOL
InChI Key IKQIPPKRAFLUKQ-UHFFFAOYSA-N
6
Targets
13
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

285.4
MW (Da)
4.00
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12FN3S
MW 285.35
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.58

Activity Summary

IC50 13 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase p38
CHEMBL2094115
 IC50 7.36 6.182 44.0 5
ADMET
CHEMBL612558
 IC50 7.36 6.705 44.0 2
Blood
CHEMBL613416
 IC50 7.36 6.21 44.0 2
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 6.2 6.2 630.0 1
Unchecked
CHEMBL612545
 IC50 6.2 6.2 630.0 1
Homo sapiens
CHEMBL372
 IC50 5.92 5.65 1200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 44.0 nM 7.36 Inhibition of the release of interleukin-1-beta from peripheral blood mononuclea... 12361396
MAP kinase p38 IC50 = 44.0 nM 7.36 Inhibitory activity against induction of IL-1-beta release in PBMCs 12852754
Blood IC50 = 44.0 nM 7.36 Inhibition of IL1-beta release in human whole blood 18578517
Mitogen-activated protein kinase 14 IC50 = 630.0 nM 6.2 Inhibition of Mitogen-activated protein kinase p38 (P38 MAPK) 12361396
MAP kinase p38 IC50 = 630.0 nM 6.2 Inhibitory activity against mitogen-activated protein kinase p38 at 10 e-4 to 10... 12852754
Unchecked IC50 = 630.0 nM 6.2 Inhibition of p38 MAPK 18578517
ADMET IC50 = 900.0 nM 6.05 Inhibition of the release of tumor necrosis factor alpha from peripheral blood m... 12361396
MAP kinase p38 IC50 = 900.0 nM 6.05 Inhibitory activity against TNF-alpha release in PBM cells 12852754
Homo sapiens IC50 = 1200.0 nM 5.92 Ability to inhibit the release of interleukin-1-beta (IL-1 beta) from whole bloo... 12361396
MAP kinase p38 IC50 = 1200.0 nM 5.92 Inhibition of p38-related IL1-beta release by whole blood cells at 10 e-4 to 10 ... 12852754
Homo sapiens IC50 = 4200.0 nM 5.38 Ability to inhibit the release of tumor necrosis factor alpha (TNF-alpha) from w... 12361396
MAP kinase p38 IC50 = 4200.0 nM 5.38 Inhibition of p38-related TNF-alpha release by whole blood cells at 10 e-4 to 10... 12852754
Blood IC50 = 8650.0 nM 5.06 Inhibition of TNFalpha release in human whole blood 18578517

Literature References

PubMed DOI Target Context # Activities
12852754 10.1021/jm030766k MAP kinase p38 5
12361396 10.1021/jm020873z ADMET 2
12361396 10.1021/jm020873z Homo sapiens 2
18578517 10.1021/jm701529q Blood 2
12361396 10.1021/jm020873z Mitogen-activated protein kinase 14 1
12852754 10.1021/jm030766k Cytochrome P450 1A2 1
12852754 10.1021/jm030766k Cytochrome P450 2C9 1
12852754 10.1021/jm030766k Cytochrome P450 2C19 1
12852754 10.1021/jm030766k Cytochrome P450 2D6 1
12852754 10.1021/jm030766k Cytochrome P450 3A4 1
18578517 10.1021/jm701529q Mitogen-activated protein kinase 14 1
18578517 10.1021/jm701529q Unchecked 1

Data from ChEMBL 36 via Core Engine