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Compound Detail

CHEMBL5825489

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COc1cc(C)ccc1C(=O)N1CCCC(c2cc(Nc3cc(C)ccn3)nc(N3CCCC3C)n2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5825489
Phase Preclinical
Structure Type MOL
InChI Key DBMHHJQHVRPUPO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

500.6
MW (Da)
5.25
ALogP
7
HBA
1
HBD
83.5
PSA (Ų)
0.49
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H36N6O2
MW 500.65
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.21

Activity Summary

Ki 1 meas. best 9.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 12
CHEMBL1908389
 Ki 9.77 9.77 0.2 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 = 0.17 nM 9.77 TR-FRET assay: DLK kinase reactions (20 μL) containing 5 nM N-terminally GST-tag... -

Data from ChEMBL 36 via Core Engine