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Compound Detail

CHEMBL3393607

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CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3393607
Phase Preclinical
Structure Type MOL
InChI Key RADRIIWGHYFWPP-WEVVVXLNSA-N
4
Targets
18
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

493.6
MW (Da)
4.59
ALogP
7
HBA
3
HBD
112.1
PSA (Ų)
0.29
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27N7O2
MW 493.57
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.40

Activity Summary

IC50 18 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 10
CHEMBL2637
 IC50 9.15 8.2757 0.7 7
Mitogen-activated protein kinase 9
CHEMBL4179
 IC50 9.15 8.57 0.7 5
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 8.82 8.53 1.5 5
Interleukin-1 receptor-associated kinase 1
CHEMBL3357
 IC50 7.85 7.85 14.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 9 IC50 = 0.7 nM 9.15 Inhibition of JNK2 (unknown origin) after 1 hr incubation 25415535
Mitogen-activated protein kinase 10 IC50 = 0.7 nM 9.15 Inhibition of JNK3 (unknown origin) incubated for 1 hrs 37156184
Mitogen-activated protein kinase 10 IC50 = 0.7 nM 9.15 Inhibition of JNK3 (unknown origin) after 1 hr incubation 25415535
Mitogen-activated protein kinase 10 IC50 = 0.75 nM 9.12 Inhibition of wild-type human partial length JNK3 (V28 to Q422 residues) express... 33214835
Mitogen-activated protein kinase 10 IC50 = 0.75 nM 9.12 Inhibition of JNK3 (unknown origin) 35200035
Mitogen-activated protein kinase 8 IC50 = 1.5 nM 8.82 Inhibition of JNK1 (unknown origin) after 1 hr incubation 25415535
Mitogen-activated protein kinase 8 IC50 = 1.5 nM 8.82 Inhibition of JNK1 (unknown origin) incubated for 1 hrs 37156184
Mitogen-activated protein kinase 8 IC50 = 1.54 nM 8.81 Inhibition of wild-type human full length JNK1 (M1 to Q384 residues) expressed i... 33214835
Mitogen-activated protein kinase 8 IC50 = 1.54 nM 8.81 Inhibition of JNK1 (unknown origin) 35200035
Mitogen-activated protein kinase 9 IC50 = 1.99 nM 8.7 Inhibition of wild-type human full length JNK2 (M1 to Q382 residues) expressed i... 33214835
Mitogen-activated protein kinase 9 IC50 = 2.0 nM 8.7 Inhibition of JNK2 (unknown origin) incubated for 1 hrs 37156184
Mitogen-activated protein kinase 9 IC50 = 1.99 nM 8.7 Inhibition of JNK2 (unknown origin) 35200035
Mitogen-activated protein kinase 10 IC50 = 13.0 nM 7.89 Inhibition of JNK3 (unknown origin) 30108900
Interleukin-1 receptor-associated kinase 1 IC50 = 14.2 nM 7.85 Inhibition of wild-type human partial length IRAK1 (R194 to S712 residues) expre... 33214835
Mitogen-activated protein kinase 9 IC50 = 25.0 nM 7.6 Inhibition of JNK2 (unknown origin) 30108900
Mitogen-activated protein kinase 8 IC50 = 41.0 nM 7.39 Inhibition of JNK1 (unknown origin) 30108900
Mitogen-activated protein kinase 10 IC50 = 130.0 nM 6.89 Inhibition of JNK3-mediated c-jun phosphorylation in human HeLa cells after 1 hr... 25415535
Mitogen-activated protein kinase 10 IC50 = 244.0 nM 6.61 Inhibition of JNK3-mediated c-jun phosphorylation in human A375 cells after 1 hr... 25415535

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303304 HEK-293T 9
- 10.6019/CHEMBL5303304 U2OS 7
- 10.6019/CHEMBL5303304 Fibroblast 6
25415535 10.1021/jm501212r Mitogen-activated protein kinase 10 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
35200035 10.1021/acs.jmedchem.1c01947 Mitogen-activated protein kinase 8 1
30108900 10.1039/C7MD00510E Serine/threonine-protein kinase Nek6 1
30108900 10.1039/C7MD00510E Serine/threonine-protein kinase Nek5 1
30108900 10.1039/C7MD00510E Serine/threonine-protein kinase Nek3 1
30108900 10.1039/C7MD00510E Serine/threonine-protein kinase Nek2 1
30108900 10.1039/C7MD00510E Serine/threonine-protein kinase Nek1 1
35200035 10.1021/acs.jmedchem.1c01947 Mitogen-activated protein kinase 9 1
35200035 10.1021/acs.jmedchem.1c01947 Mitogen-activated protein kinase 10 1
37156184 10.1016/j.ejmech.2023.115442 Mitogen-activated protein kinase 10 1
33214835 10.1021/acsmedchemlett.0c00378 Mitogen-activated protein kinase 9 1
33214835 10.1021/acsmedchemlett.0c00378 Mitogen-activated protein kinase 8 1
33214835 10.1021/acsmedchemlett.0c00378 Interleukin-1 receptor-associated kinase 4 1
33214835 10.1021/acsmedchemlett.0c00378 Interleukin-1 receptor-associated kinase 1 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
25415535 10.1021/jm501212r Mitogen-activated protein kinase 9 1

Data from ChEMBL 36 via Core Engine