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Compound Detail

CHEMBL3700232

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NC(=O)c1cc2n(n1)-c1cc(C#C[C@]3(O)CCNC3=O)ccc1OCC2(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3700232
Phase Preclinical
Structure Type MOL
InChI Key NSEPDYTYFWLKHT-KRWDZBQOSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

388.3
MW (Da)
0.06
ALogP
6
HBA
3
HBD
119.5
PSA (Ų)
0.60
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 C18H14F2N4O4
MW 388.33
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.41

Activity Summary

Ki 2 meas. best 9.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 14
CHEMBL5888
 Ki 9.48 9.25 0.3 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 = 0.33 nM 9.48 Inhibition Assay: The ability of the nuclear factor-kappa B (NF-kB)-inducing kin... -
Mitogen-activated protein kinase kinase kinase 14 Ki = 0.96 nM 9.02 Inhibition Assay: The ability of the nuclear factor-kappa B (NF-kB)-inducing kin... -

Data from ChEMBL 36 via Core Engine