Compound Detail
CHEMBL430984
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CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCCOc2cc3ccccc3cc2C(=O)N[C@@H](CC(N)=O)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL430984 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCGRCWANRPFPEE-GMKIGUAOSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
756.0
MW (Da)
4.25
ALogP
8
HBA
5
HBD
172.3
PSA (Ų)
0.25
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.5
IC50 1 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 7.06 | 7.06 | 88.0 | 1 |
| MT2 CHEMBL614184 | EC50 | 6.5 | 6.5 | 315.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 88.0 | nM | 7.06 | In vitro inhibition HIV-1 IIIB protease. | - |
| MT2 | EC50 | = | 315.0 | nM | 6.5 | Effective concentration against HIV infected MT-2 cell line | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80074-8 | Human immunodeficiency virus type 1 protease | 1 |
| - | 10.1016/S0960-894X(00)80074-8 | MT2 | 1 |
Data from ChEMBL 36 via Core Engine