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Compound Detail

CHEMBL408876

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O[C@H]1CC[C@H](n2cnc(-c3ccc(F)cc3)c2-c2ccnc(Nc3ccccc3)n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL408876
Phase Preclinical
Structure Type MOL
InChI Key MAYPJJRDAMKMHH-MEMLXQNLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
5.37
ALogP
6
HBA
2
HBD
75.9
PSA (Ų)
0.45
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24FN5O
MW 429.50
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.03

Activity Summary

IC50 1 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 8.82 8.82 1.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 1.5 nM 8.82 Inhibition against Mitogen-activated protein kinase p38 alpha 11597418

Literature References

PubMed DOI Target Context # Activities
11597418 10.1016/s0960-894x(01)00570-4 Mitogen-activated protein kinase 14 1
11597418 10.1016/s0960-894x(01)00570-4 Mus musculus 1

Data from ChEMBL 36 via Core Engine