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Compound Detail

CHEMBL5964071

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FC(F)(F)c1ccnc(Nc2cc(C3CCNC3)nc(N3CCCC3)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5964071
Phase Preclinical
Structure Type MOL
InChI Key AAFDZNCZUQRXIO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
3.31
ALogP
6
HBA
2
HBD
66.0
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21F3N6
MW 378.40
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.30

Activity Summary

Ki 1 meas. best 8.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 12
CHEMBL1908389
 Ki 8.32 8.32 4.8 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 = 4.8 nM 8.32 TR-FRET assay: DLK kinase reactions (20 μL) containing 5 nM N-terminally GST-tag... -

Data from ChEMBL 36 via Core Engine