Compound Detail
CHEMBL2425652
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Basic Information
| ChEMBL ID | CHEMBL2425652 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YGGYBJSDWZSAAU-HAQNSBGRSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
309.4
MW (Da)
1.89
ALogP
7
HBA
2
HBD
94.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 7.13 | 7.13 | 74.0 | 1 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
| c-Jun N-terminal kinase, JNK CHEMBL2096667 | IC50 | 6.27 | 6.27 | 540.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.11 | 6.11 | 770.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 8 | IC50 | = | 74.0 | nM | 7.13 | Inhibition of human JNK1 assessed as inhibition of GST-tagged ATF2 (19 to 96) ph... | 23352510 |
| Mitogen-activated protein kinase 9 | IC50 | = | 170.0 | nM | 6.77 | Inhibition of human JNK2 assessed as inhibition of GST-tagged ATF2 (19 to 96) ph... | 23352510 |
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 360.0 | nM | 6.44 | Inhibition of human recombinant CDK2/GST-tagged cyclin E expressed in baculoviru... | 23352510 |
| c-Jun N-terminal kinase, JNK | IC50 | = | 540.0 | nM | 6.27 | Inhibition of JNK in human SW1353 cells assessed as inhibition of TNFalpha-induc... | 23352510 |
| HCT-116 | IC50 | = | 770.0 | nM | 6.11 | Cytotoxicity against human HCT116 cells assessed as cell viability by WST-1 redu... | 23352510 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23352510 | 10.1016/j.bmcl.2012.12.047 | Mitogen-activated protein kinase 9 | 2 |
| 23352510 | 10.1016/j.bmcl.2012.12.047 | Mitogen-activated protein kinase 8 | 2 |
| 23352510 | 10.1016/j.bmcl.2012.12.047 | Serine/threonine-protein kinase B-raf | 2 |
| 23352510 | 10.1016/j.bmcl.2012.12.047 | Serine/threonine-protein kinase 36 | 1 |
| 23352510 | 10.1016/j.bmcl.2012.12.047 | STE20-like serine/threonine-protein kinase | 1 |
| 23352510 | 10.1016/j.bmcl.2012.12.047 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 23352510 | 10.1016/j.bmcl.2012.12.047 | Serine/threonine-protein kinase STK11 | 1 |
| 23352510 | 10.1016/j.bmcl.2012.12.047 | Serine/threonine-protein kinase 16 | 1 |
| 23352510 | 10.1016/j.bmcl.2012.12.047 | Serine/threonine-protein kinase 17A | 1 |
| 23352510 | 10.1016/j.bmcl.2012.12.047 | Serine/threonine-protein kinase 17B | 1 |
| 23352510 | 10.1016/j.bmcl.2012.12.047 | Serine/threonine-protein kinase 3 | 1 |
| 23352510 | 10.1016/j.bmcl.2012.12.047 | Tyrosine-protein kinase Yes | 1 |
| 23352510 | 10.1016/j.bmcl.2012.12.047 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
| 23352510 | 10.1016/j.bmcl.2012.12.047 | Tyrosine-protein kinase SYK | 1 |
| 23352510 | 10.1016/j.bmcl.2012.12.047 | Angiopoietin-1 receptor | 1 |
| 23352510 | 10.1016/j.bmcl.2012.12.047 | TRAF2 and NCK-interacting protein kinase | 1 |
| 23352510 | 10.1016/j.bmcl.2012.12.047 | High affinity nerve growth factor receptor | 1 |
| 23352510 | 10.1016/j.bmcl.2012.12.047 | Dual specificity protein kinase TTK | 1 |
| 23352510 | 10.1016/j.bmcl.2012.12.047 | Tyrosine-protein kinase TXK | 1 |
| 23352510 | 10.1016/j.bmcl.2012.12.047 | Serine/threonine-protein kinase ULK3 | 1 |
Data from ChEMBL 36 via Core Engine