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

CHEMBL3729696

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(N3C[C@@H]4C[C@H]3CO4)nc(C3CCCC3)n2)cc1OC(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3729696
Phase Preclinical
Structure Type MOL
InChI Key XNYLVORVXLHCSD-KBPBESRZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

403.4
MW (Da)
3.36
ALogP
7
HBA
1
HBD
86.4
PSA (Ų)
0.82
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 C20H23F2N5O2
MW 403.43
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.61

Activity Summary

Ki 1 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 12
CHEMBL1908389
 Ki 8.92 8.92 1.2 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 = 1.2 nM 8.92 Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino... -

Data from ChEMBL 36 via Core Engine