Compound Detail
CHEMBL526560
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Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ncnc4ccc([N+](=O)[O-])cc34)c2)c1
Basic Information
| ChEMBL ID | CHEMBL526560 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYFLIYLKGJJPKB-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
536.6
MW (Da)
6.72
ALogP
8
HBA
3
HBD
139.9
PSA (Ų)
0.16
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 7.3
IC50 1 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | Kd | 7.3 | 7.3 | 50.0 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL3655 | IC50 | 6.68 | 6.68 | 207.0 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL3655 | Kd | 6.59 | 6.59 | 256.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.007556 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | Kd | = | 50.0 | nM | 7.3 | Activity of human N-terminal His-tagged p38alpha expressed in Escherichia coli B... | 19462975 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 207.0 | nM | 6.68 | Inhibition of wild type chicken N-terminal His-tagged cSrc expressed in Escheric... | 19462975 |
| Proto-oncogene tyrosine-protein kinase Src | Kd | = | 256.0 | nM | 6.59 | Activity of wild type chicken c N-terminal His-tagged Src expressed in Escherich... | 19462975 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19462975 | 10.1021/jm9002928 | Proto-oncogene tyrosine-protein kinase Src | 3 |
| 19462975 | 10.1021/jm9002928 | Mitogen-activated protein kinase 14 | 1 |
Data from ChEMBL 36 via Core Engine