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Compound Detail

CHEMBL6020933

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CCC1CN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CCN(C)C3)n2)CCO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6020933
Phase Preclinical
Structure Type MOL
InChI Key JWISGZSIOPPZQX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
3.67
ALogP
7
HBA
1
HBD
66.4
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27F3N6O
MW 436.48
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.37

Activity Summary

Ki 1 meas. best 7.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 12
CHEMBL1908389
 Ki 7.65 7.65 22.6 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 = 22.6 nM 7.65 TR-FRET assay: DLK kinase reactions (20 μL) containing 5 nM N-terminally GST-tag... -

Data from ChEMBL 36 via Core Engine