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Compound Detail

CHEMBL4752141

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Nc1n[nH]c2cc(-c3ccc(=O)n(Cc4ccccc4F)c3)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4752141
Phase Preclinical
Structure Type MOL
InChI Key DUHHTOOYELYHTE-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
12
PK Parameters
16
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
3.16
ALogP
4
HBA
2
HBD
76.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15FN4O
MW 334.35
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.41

Activity Summary

IC50 2 meas. best 8.4
Ki 2 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 IC50 8.4 8.4 4.0 1
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 Ki 7.96 7.96 11.1 1
MAP kinase-interacting serine/threonine-protein kinase 1
CHEMBL4718
 IC50 7.92 7.92 12.0 1
MAP kinase-interacting serine/threonine-protein kinase 1
CHEMBL4718
 Ki 7.87 7.87 13.6 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 517.3 ng.hr.mL-1 Mus musculus
AUC 674.2 ng.hr.mL-1 Mus musculus
AUC 629.4 ng.hr.mL-1 Mus musculus
AUC 677.3 ng.hr.mL-1 Mus musculus
CL 10.0 mL.min-1.g-1 Mus musculus
Cmax 1001.64 nM Mus musculus
Cmax 5000.75 nM Mus musculus
F 33.0 % Mus musculus
T1/2 2.4 hr Mus musculus
T1/2 3.3 hr Mus musculus
Tmax 0.25 hr Mus musculus
Tmax 0.08 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 4.0 nM 8.4 Inhibition of recombinant human full-length N-terminal GST-fused MNK2 (1 to 465 ... 33303237
MAP kinase-interacting serine/threonine-protein kinase 2 Ki = 11.1 nM 7.96 ATP-competitive inhibition of recombinant human full-length N-terminal GST-fused... 33303237
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 12.0 nM 7.92 Inhibition of recombinant human full-length N-terminal GST-fused MNK1 (1 to 424 ... 33303237
MAP kinase-interacting serine/threonine-protein kinase 1 Ki = 13.6 nM 7.87 ATP-competitive inhibition of recombinant human full-length N-terminal GST-fused... 33303237

Literature References

PubMed DOI Target Context # Activities
33303237 10.1016/j.ejmech.2020.113057 ADMET 17
33303237 10.1016/j.ejmech.2020.113057 Mus musculus 6
33303237 10.1016/j.ejmech.2020.113057 MAP kinase-interacting serine/threonine-protein kinase 1 2
33303237 10.1016/j.ejmech.2020.113057 MAP kinase-interacting serine/threonine-protein kinase 2 2
33303237 10.1016/j.ejmech.2020.113057 No relevant target 2
33303237 10.1016/j.ejmech.2020.113057 MAP kinase-interacting serine/threonine-protein kinase 1/2 2
33303237 10.1016/j.ejmech.2020.113057 Mitogen-activated protein kinase 15 1
33303237 10.1016/j.ejmech.2020.113057 Cytochrome P450 3A4 1
33303237 10.1016/j.ejmech.2020.113057 Cytochrome P450 1A2 1
33303237 10.1016/j.ejmech.2020.113057 Cytochrome P450 2B6 1
33303237 10.1016/j.ejmech.2020.113057 Cytochrome P450 2C19 1
33303237 10.1016/j.ejmech.2020.113057 Cytochrome P450 2D6 1
33303237 10.1016/j.ejmech.2020.113057 PAS domain-containing serine/threonine-protein kinase 1
33303237 10.1016/j.ejmech.2020.113057 Serine/threonine-protein kinase 17A 1
33303237 10.1016/j.ejmech.2020.113057 Serine/threonine-protein kinase TBK1 1
33303237 10.1016/j.ejmech.2020.113057 Serine/threonine-protein kinase 16 1

Data from ChEMBL 36 via Core Engine