Compound Detail
CHEMBL4450648
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Cc1nc(C(=O)NC(C)(C)C2CC2)c(C)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4450648 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICTYYYVAKJVXDQ-QFIPXVFZSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
473.0
MW (Da)
5.88
ALogP
4
HBA
2
HBD
88.5
PSA (Ų)
0.53
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 8.36 | 7.305 | 4.4 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.633 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 4.4 | nM | 8.36 | Inhibition of HIV NL4.3 integrase T124/T125 double mutant assessed as reduction ... | 27563405 |
| Unchecked | EC50 | = | 560.0 | nM | 6.25 | Inhibition of HIV NL4.3 integrase N124/T125 double mutant assessed as reduction ... | 27563405 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27563405 | 10.1021/acsmedchemlett.6b00194 | Unchecked | 3 |
| 27563405 | 10.1021/acsmedchemlett.6b00194 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine