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Compound Detail

CHEMBL126259

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CN(CCCn1cnc(-c2ccc(F)cc2)c1-c1ccncc1)Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL126259
Phase Preclinical
Structure Type MOL
InChI Key UGGLIKVGGHFAIU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
5.27
ALogP
4
HBA
0
HBD
34.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25FN4
MW 400.50
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.64

Activity Summary

IC50 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase p38
CHEMBL2094115
 IC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAP kinase p38 IC50 = 130.0 nM 6.89 In vitro inhibitory concentration against radioligand [3H]SB-202190 binding to C... 8831759

Literature References

PubMed DOI Target Context # Activities
8831759 10.1021/jm960415o MAP kinase p38 1
8831759 10.1021/jm960415o Mus musculus 1

Data from ChEMBL 36 via Core Engine