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Compound Detail

CHEMBL4098056

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Cc1cc([C@](C)(O)C#Cc2cc3c(cc2F)OCCn2cc(C(N)=O)nc2-3)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4098056
Phase Preclinical
Structure Type MOL
InChI Key NIKCYGIZNVHYMC-HXUWFJFHSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

396.4
MW (Da)
1.74
ALogP
7
HBA
2
HBD
116.4
PSA (Ų)
0.64
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 C20H17FN4O4
MW 396.38
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.99

Activity Summary

Ki 3 meas. best 9.52
IC50 2 meas. best 6.81

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 2
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 Ki 7.33 7.33 47.0 1
Mitogen-activated protein kinase kinase kinase 14
CHEMBL5888
 IC50 6.81 6.515 156.0 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 = 0.3 nM 9.52 Inhibition Assay: The ability of the nuclear factor-kappa B (NF-kB)-inducing kin... -
Mitogen-activated protein kinase kinase kinase 14 Ki = 0.3 nM 9.52 Inhibition of NIK (unknown origin) after 1 to 2 hrs by ADP-FP assay 28005357
PI3-kinase p110-delta/p85-alpha Ki = 47.0 nM 7.33 Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/unt... 28005357
Mitogen-activated protein kinase kinase kinase 14 IC50 = 156.0 nM 6.81 Inhibition of NIK (unknown origin) expressed in HEK293 cells assessed as decreas... 28005357
Mitogen-activated protein kinase kinase kinase 14 IC50 = 607.0 nM 6.22 Inhibition of NIK in human HeLa cells assessed as decrease in antilymphotoxin-be... 28005357

Literature References

PubMed DOI Target Context # Activities
28005357 10.1021/acs.jmedchem.6b01363 Mitogen-activated protein kinase kinase kinase 14 4
28005357 10.1021/acs.jmedchem.6b01363 No relevant target 1
28005357 10.1021/acs.jmedchem.6b01363 HEK293 1
28005357 10.1021/acs.jmedchem.6b01363 Transcription factor p65 1
28005357 10.1021/acs.jmedchem.6b01363 PI3-kinase p110-delta/p85-alpha 1
28005357 10.1021/acs.jmedchem.6b01363 Serine/threonine-protein kinase D1 1
28005357 10.1021/acs.jmedchem.6b01363 Unchecked 1

Data from ChEMBL 36 via Core Engine