Compound Detail
CHEMBL4759850
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COc1cc2cc(COCc3c(-c4ccc(F)cc4)nc(N(C)S(C)(=O)=O)nc3C(C)C)oc(=O)c2cc1OC
Basic Information
| ChEMBL ID | CHEMBL4759850 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PRZOWIBPQONFFA-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
571.6
MW (Da)
4.64
ALogP
9
HBA
0
HBD
121.1
PSA (Ų)
0.27
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PA-1 CHEMBL614949 | IC50 | 9.12 | 9.12 | 0.8 | 1 |
| HCT-116 CHEMBL394 | IC50 | 8.35 | 8.35 | 4.5 | 1 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 26.3 | mL.min-1.g-1 | Rattus norvegicus |
| T1/2 | 1.833 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PA-1 | IC50 | = | 0.76 | nM | 9.12 | Cytotoxicity against human PA-1 cells assessed as inhibition of cell growth meas... | 32599323 |
| HCT-116 | IC50 | = | 4.51 | nM | 8.35 | Cytotoxicity against human HCT-116 cells assessed as inhibition of cell growth m... | 32599323 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 4300.0 | nM | 5.37 | Inhibition of Akt-1 (unknown origin) | 32599323 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32599323 | 10.1016/j.ejmech.2020.112335 | ADMET | 8 |
| 32599323 | 10.1016/j.ejmech.2020.112335 | Unchecked | 4 |
| 32599323 | 10.1016/j.ejmech.2020.112335 | HCT-116 | 2 |
| 32599323 | 10.1016/j.ejmech.2020.112335 | PA-1 | 2 |
| 32599323 | 10.1016/j.ejmech.2020.112335 | RAC-alpha serine/threonine-protein kinase | 2 |
| 32599323 | 10.1016/j.ejmech.2020.112335 | HepG2 | 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