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Compound Detail

CHEMBL3727796

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Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CC3C4)n2)cc1OC(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3727796
Phase Preclinical
Structure Type MOL
InChI Key HMQRRSCMHZQDPF-FFKWVLBGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

416.4
MW (Da)
2.30
ALogP
8
HBA
1
HBD
89.6
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22F2N6O2
MW 416.43
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.70

Activity Summary

Ki 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 12
CHEMBL1908389
 Ki 9.0 9.0 1.0 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 = 1.0 nM 9.0 Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino... -

Data from ChEMBL 36 via Core Engine