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Compound Detail

CHEMBL4764756

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Nc1n[nH]c2cc(-c3ccc(=O)n(Cc4cccc(Cl)c4)c3)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4764756
Phase Preclinical
Structure Type MOL
InChI Key YQVUADHJKWJHAF-UHFFFAOYSA-N
2
Targets
10
Activities
2
Assay Types
12
PK Parameters
20
Publications
0
Known Names

Molecular Properties

350.8
MW (Da)
3.68
ALogP
4
HBA
2
HBD
76.7
PSA (Ų)
0.59
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 C19H15ClN4O
MW 350.81
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.38

Activity Summary

IC50 8 meas. best 8.27
Ki 2 meas. best 8.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 IC50 8.27 8.055 5.4 4
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 Ki 8.26 8.26 5.5 1
MAP kinase-interacting serine/threonine-protein kinase 1
CHEMBL4718
 IC50 7.97 7.9125 10.8 4
MAP kinase-interacting serine/threonine-protein kinase 1
CHEMBL4718
 Ki 7.85 7.85 14.1 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2149.2 ng.hr.mL-1 Mus musculus
AUC 2409.6 ng.hr.mL-1 Mus musculus
AUC 833.9 ng.hr.mL-1 Mus musculus
AUC 855.4 ng.hr.mL-1 Mus musculus
CL 10.0 mL.min-1.g-1 Mus musculus
Cmax 2993.07 nM Mus musculus
Cmax 4255.86 nM Mus musculus
F 100.0 % Mus musculus
T1/2 1.9 hr Mus musculus
T1/2 2.1 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 = 5.4 nM 8.27 Inhibition of recombinant MNK2 (unknown origin) in presence of ATP by ADP--Glo k... 33892273
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 5.4 nM 8.27 Inhibition of human recombinant MNK2 expressed in HEK293T cells incubated for 2 ... 37669595
MAP kinase-interacting serine/threonine-protein kinase 2 Ki = 5.5 nM 8.26 ATP-competitive inhibition of recombinant human full-length N-terminal GST-fused... 33303237
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 6.0 nM 8.22 Inhibition of recombinant human full-length N-terminal GST-fused MNK2 (1 to 465 ... 33303237
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 10.8 nM 7.97 Inhibition of recombinant MNK1 (unknown origin) in presence of ATP by ADP--Glo k... 33892273
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 10.8 nM 7.97 Inhibition of human recombinant MNK1 expressed in HEK293T cells incubated for 2 ... 37669595
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 11.0 nM 7.96 Inhibition of recombinant human full-length N-terminal GST-fused MNK1 (1 to 424 ... 33303237
MAP kinase-interacting serine/threonine-protein kinase 1 Ki = 14.1 nM 7.85 ATP-competitive inhibition of recombinant human full-length N-terminal GST-fused... 33303237
MAP kinase-interacting serine/threonine-protein kinase 1 IC50 = 18.0 nM 7.75 Inhibition of Mnk1 (unknown origin) 34533957
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 35.0 nM 7.46 Inhibition of Mnk2 (unknown origin) 34533957

Literature References

PubMed DOI Target Context # Activities
33303237 10.1016/j.ejmech.2020.113057 ADMET 15
33303237 10.1016/j.ejmech.2020.113057 Mus musculus 8
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 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 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 Serine/threonine-protein kinase haspin 1
33303237 10.1016/j.ejmech.2020.113057 BMP-2-inducible protein kinase 1
33303237 10.1016/j.ejmech.2020.113057 Bone morphogenetic protein receptor type-1B 1
33303237 10.1016/j.ejmech.2020.113057 Dual specificity protein kinase CLK1 1
33303237 10.1016/j.ejmech.2020.113057 Dual specificity protein kinase CLK4 1
33303237 10.1016/j.ejmech.2020.113057 Serine/threonine-protein kinase 17A 1
37669595 10.1016/j.ejmech.2023.115781 MAP kinase-interacting serine/threonine-protein kinase 2 1
33303237 10.1016/j.ejmech.2020.113057 G protein-coupled receptor kinase 4 1
33303237 10.1016/j.ejmech.2020.113057 Homeodomain-interacting protein kinase 4 1

Data from ChEMBL 36 via Core Engine