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Compound Detail

CHEMBL2216824

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Cc1cc(NC(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)ccc1Nc1nccc(-c2cccnc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2216824
Phase Preclinical
Structure Type MOL
InChI Key GJFCSAPFHAXMSF-UXBLZVDNSA-N
3
Targets
21
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

507.6
MW (Da)
4.90
ALogP
7
HBA
3
HBD
112.1
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C29H29N7O2
MW 507.60
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.59

Activity Summary

IC50 21 meas. best 9.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 10
CHEMBL2637
 IC50 9.01 8.2571 1.0 7
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 9.0 8.3186 1.0 7
Mitogen-activated protein kinase 9
CHEMBL4179
 IC50 9.0 8.0371 1.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 10 IC50 = 0.98 nM 9.01 Inhibition of JNK3 (unknown origin) 35200035
Mitogen-activated protein kinase 10 IC50 = 0.98 nM 9.01 Inhibition of JNK3 22621397
Mitogen-activated protein kinase 10 IC50 = 1.0 nM 9.0 Inhibition of JNK3 (unknown origin) after 1 hr incubation 25415535
Mitogen-activated protein kinase 9 IC50 = 1.0 nM 9.0 Inhibition of JNK2 (unknown origin) after 1 hr incubation 25415535
Mitogen-activated protein kinase 8 IC50 = 1.0 nM 9.0 Inhibition of JNK1 (unknown origin) after 1 hr 27996267
Mitogen-activated protein kinase 9 IC50 = 1.0 nM 9.0 Inhibition of JNK2 (unknown origin) after 1 hr 27996267
Mitogen-activated protein kinase 10 IC50 = 1.0 nM 9.0 Inhibition of JNK3 (unknown origin) after 1 hr by FRET-based assay 27996267
Mitogen-activated protein kinase 10 IC50 = 1.0 nM 9.0 Inhibition of JNK3 (unknown origin) incubated for 1 hrs 37156184
Mitogen-activated protein kinase 8 IC50 = 4.67 nM 8.33 Inhibition of JNK1 (unknown origin) 35200035
Mitogen-activated protein kinase 8 IC50 = 4.7 nM 8.33 Inhibition of JNK1 (unknown origin) incubated for 1 hrs 37156184
Mitogen-activated protein kinase 8 IC50 = 4.7 nM 8.33 Inhibition of His-tagged human recombinant JNK1 expressed in insect cells incuba... 36826833
Mitogen-activated protein kinase 8 IC50 = 4.7 nM 8.33 Inhibition of JNK1 (unknown origin) after 1 hr incubation 25415535
Mitogen-activated protein kinase 8 IC50 = 4.7 nM 8.33 Inhibition of JNK1 22621397
Mitogen-activated protein kinase 9 IC50 = 18.7 nM 7.73 Inhibition of JNK2 22621397
Mitogen-activated protein kinase 9 IC50 = 18.7 nM 7.73 Inhibition of JNK2 (unknown origin) 35200035
Mitogen-activated protein kinase 9 IC50 = 18.7 nM 7.73 Inhibition of His-tagged human recombinant JNK2 expressed in baculovirus express... 36826833
Mitogen-activated protein kinase 9 IC50 = 18.7 nM 7.73 Inhibition of JNK2 (unknown origin) incubated for 1 hrs 37156184
Mitogen-activated protein kinase 8 IC50 = 26.0 nM 7.58 Inhibition of Nano-Luc fused JNK1 (unknown origin) expressed in HEK293T cells pr... 36826833
Mitogen-activated protein kinase 9 IC50 = 46.0 nM 7.34 Inhibition of Nano-Luc fused JNK2 (unknown origin) expressed in HEK293T cells pr... 36826833
Mitogen-activated protein kinase 10 IC50 = 338.0 nM 6.47 Inhibition of JNK3-mediated c-jun phosphorylation in human A375 cells after 1 hr... 25415535

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724801 Fibroblast 320
- 10.6019/CHEMBL5724801 HEK-293T 320
- 10.6019/CHEMBL5724801 U2OS 320
- 10.6019/CHEMBL5303300 U2OS 304
- 10.6019/CHEMBL5303300 Fibroblast 304
- 10.6019/CHEMBL5303300 HEK-293T 304
- 10.6019/CHEMBL5303304 HEK-293T 10
- 10.6019/CHEMBL5303304 Fibroblast 10
- 10.6019/CHEMBL5303304 U2OS 6
36826833 10.1021/acs.jmedchem.2c01834 Mitogen-activated protein kinase 8 4
36826833 10.1021/acs.jmedchem.2c01834 Mitogen-activated protein kinase 9 4
36826833 10.1021/acs.jmedchem.2c01834 MM1.S 3
25415535 10.1021/jm501212r Mitogen-activated protein kinase 10 3
25415535 10.1021/jm501212r Unchecked 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
36826833 10.1021/acs.jmedchem.2c01834 Unchecked 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
35200035 10.1021/acs.jmedchem.1c01947 Mitogen-activated protein kinase 8 1
25415535 10.1021/jm501212r Mitogen-activated protein kinase 8 1
22621397 10.1021/jm3003203 Mitogen-activated protein kinase 8 1

Data from ChEMBL 36 via Core Engine