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Compound Detail

CHEMBL3696672

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CN1CC[C@](O)(C#Cc2cc3c(cc2F)C2CC(C2)c2c-3nc(C(N)=O)n2C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3696672
Phase Preclinical
Structure Type MOL
InChI Key AKCFTKFEYMPOJW-YLOAVBGFSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

408.4
MW (Da)
1.24
ALogP
5
HBA
2
HBD
101.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21FN4O3
MW 408.43
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.08

Activity Summary

Ki 2 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 14
CHEMBL5888
 Ki 9.3 7.865 0.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase kinase kinase 14 Ki = 0.5 nM 9.3 Inhibition Assay: The ability of the nuclear factor-kappa B (NF-kB)-inducing kin... -
Mitogen-activated protein kinase kinase kinase 14 Ki = 370.0 nM 6.43 Inhibition Assay: The ability of the nuclear factor-kappa B (NF-kB)-inducing kin... -

Data from ChEMBL 36 via Core Engine