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Compound Detail

CHEMBL3700328

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CN1CC[C@@](O)(C#Cc2ccc3c(c2)-n2nc(C(N)=O)c(C(F)F)c2CCO3)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3700328
Phase Preclinical
Structure Type MOL
InChI Key MIRBYHCQCSBBJZ-FQEVSTJZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

416.4
MW (Da)
0.79
ALogP
6
HBA
2
HBD
110.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18F2N4O4
MW 416.38
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.78

Activity Summary

Ki 1 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 14
CHEMBL5888
 Ki 9.52 9.52 0.3 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 = 0.3 nM 9.52 Inhibition Assay: The ability of the nuclear factor-kappa B (NF-kB)-inducing kin... -

Data from ChEMBL 36 via Core Engine