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Compound Detail

CHEMBL4065087

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CC(C)(O)C#Cc1cc2c(cc1F)C1CC(C1)n1cc(C(N)=O)nc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4065087
Phase Preclinical
Structure Type MOL
InChI Key YWEPDHYSJZIHIS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
2.34
ALogP
4
HBA
2
HBD
81.1
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18FN3O2
MW 339.37
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.40

Activity Summary

Ki 1 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 14
CHEMBL5888
 Ki 8.54 8.54 2.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase kinase kinase 14 Ki = 2.9 nM 8.54 Inhibition of NIK (unknown origin) after 1 to 2 hrs by ADP-FP assay 28005357

Literature References

PubMed DOI Target Context # Activities
28005357 10.1021/acs.jmedchem.6b01363 Mitogen-activated protein kinase kinase kinase 14 1
28005357 10.1021/acs.jmedchem.6b01363 PI3-kinase p110-delta/p85-alpha 1

Data from ChEMBL 36 via Core Engine