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Compound Detail

CHEMBL3731453

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CCOC1(C)CN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(N3CC4CC3C4)n2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3731453
Phase Preclinical
Structure Type MOL
InChI Key GUJYDNLEIWUQGB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
2.94
ALogP
8
HBA
1
HBD
89.6
PSA (Ų)
0.71
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26F2N6O2
MW 432.48
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.84

Activity Summary

Ki 1 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 12
CHEMBL1908389
 Ki 8.57 8.57 2.7 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 = 2.67 nM 8.57 Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino... -

Data from ChEMBL 36 via Core Engine