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Compound Detail

CHEMBL3716226

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CC(C)n1nc(-c2cnc3[nH]cc(C(F)(F)F)c3c2)cc1C1CCN(CC#N)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3716226
Phase Preclinical
Structure Type MOL
InChI Key YPASFDJPNWGCLN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

416.4
MW (Da)
4.73
ALogP
5
HBA
1
HBD
73.5
PSA (Ų)
0.62
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 C21H23F3N6
MW 416.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.45

Activity Summary

Ki 1 meas. best 9.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 12
CHEMBL1908389
 Ki 9.77 9.77 0.2 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 = 0.17 nM 9.77 Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino... -

Data from ChEMBL 36 via Core Engine