Compound Detail
CHEMBL4756388
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COc1cc2c(cc1OC)/C(=C/COCc1c(-c3ccc(F)cc3)nc(N(C)S(C)(=O)=O)nc1C(C)C)OC2=O
Basic Information
| ChEMBL ID | CHEMBL4756388 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QPDRWVMTBQDYLF-JJFYIABZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
571.6
MW (Da)
4.55
ALogP
9
HBA
0
HBD
117.2
PSA (Ų)
0.26
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 3700.0 | nM | 5.43 | Inhibition of Akt-1 (unknown origin) | 32599323 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32599323 | 10.1016/j.ejmech.2020.112335 | ADMET | 5 |
| 32599323 | 10.1016/j.ejmech.2020.112335 | Unchecked | 4 |
| 32599323 | 10.1016/j.ejmech.2020.112335 | RAC-alpha serine/threonine-protein kinase | 2 |
| 32599323 | 10.1016/j.ejmech.2020.112335 | HCT-116 | 1 |
| 32599323 | 10.1016/j.ejmech.2020.112335 | HepG2 | 1 |
| 32599323 | 10.1016/j.ejmech.2020.112335 | PA-1 | 1 |
| 32599323 | 10.1016/j.ejmech.2020.112335 | PANC-1 | 1 |
| 32599323 | 10.1016/j.ejmech.2020.112335 | RAC-beta serine/threonine-protein kinase | 1 |
Data from ChEMBL 36 via Core Engine