Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3731405

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Nc1ncc(-c2cc(N3CCC4(COC4)C3)nc(N3CC4CC3C4)n2)cc1OC(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3731405
Phase Preclinical
Structure Type MOL
InChI Key WGSMBXVQGDXHNU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
2.55
ALogP
8
HBA
1
HBD
89.6
PSA (Ų)
0.77
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 C21H24F2N6O2
MW 430.46
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.07

Activity Summary

Ki 1 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 12
CHEMBL1908389
 Ki 8.64 8.64 2.3 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 = 2.3 nM 8.64 Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino... -

Data from ChEMBL 36 via Core Engine