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Compound Detail

CHEMBL5824850

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Cc1ccc2c(C(N)=O)nn(-c3cccc(C#C[C@]4(O)CCN(C)C4=O)c3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5824850
Phase Preclinical
Structure Type MOL
InChI Key XAOPYWIIRUYMAS-NRFANRHFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

389.4
MW (Da)
0.77
ALogP
6
HBA
2
HBD
114.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19N5O3
MW 389.42
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.12

Activity Summary

Ki 1 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 14
CHEMBL5888
 Ki 10.3 10.3 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase kinase kinase 14 Ki = 0.05 nM 10.3 NIK Enzyme Inhibition Assay: The ability of the nuclear factor-kappa B (NF-kB)-i... -

Data from ChEMBL 36 via Core Engine