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Compound Detail

CHEMBL3393325

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CC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CC(F)(F)C3)n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3393325
Phase Preclinical
Structure Type MOL
InChI Key DKIKNCDTVATVTB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

456.4
MW (Da)
3.82
ALogP
6
HBA
1
HBD
74.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21F5N6O
MW 456.42
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.29

Activity Summary

Ki 1 meas. best 6.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 12
CHEMBL1908389
 Ki 6.78 6.78 166.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase kinase kinase 12 Ki = 166.0 nM 6.78 Inhibition of DLK (unknown origin) 25341110

Literature References

PubMed DOI Target Context # Activities
25341110 10.1021/jm5013984 Mitogen-activated protein kinase kinase kinase 12 1

Data from ChEMBL 36 via Core Engine