Compound Detail
CHEMBL12900
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Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL12900 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXPLGDIBIBYDHC-PBIKNJLJSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
563.8
MW (Da)
4.57
ALogP
5
HBA
3
HBD
90.9
PSA (Ų)
0.39
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.0
IC50 1 meas. best 8.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 8.08 | 8.08 | 8.4 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 8.4 | nM | 8.08 | In vitro inhibition of HIV-1. | 10737742 |
| Human immunodeficiency virus 1 | EC50 | = | 100.0 | nM | 7.0 | Effective concentration to inhibit replication of viral strain HIV-1 IIIB in acu... | 10737742 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10737742 | 10.1021/jm990336n | Human immunodeficiency virus type 1 protease | 1 |
| 10737742 | 10.1021/jm990336n | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine