Compound Detail
CHEMBL275969
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Cc1cc(S[C@@H]2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)COc3c(C)cccc3C)[C@H](C(=O)NC(C)(C)C)C2)nc(C)n1
Basic Information
| ChEMBL ID | CHEMBL275969 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FDYJWNQORWMJFP-QNRWOPMTSA-N |
2
Targets
2
Activities
2
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
647.9
MW (Da)
4.72
ALogP
8
HBA
3
HBD
116.7
PSA (Ų)
0.24
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.0
IC50 1 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 9.0 | 9.0 | 1.0 | 1 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1083.92 | ng.hr.mL-1 | - |
| Cmax | 804.0 | - | - |
| F | 29.0 | % | Rattus norvegicus |
| T1/2 | 1.7 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 1.0 | nM | 9.0 | Effective concentration to inhibit replication of viral strain HIV-1 IIIB in acu... | 10737742 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 1.5 | nM | 8.82 | In vitro inhibition of HIV-1. | 10737742 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10737742 | 10.1021/jm990336n | ADMET | 4 |
| 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