Compound Detail
CHEMBL2368117
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CCCC[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
Basic Information
| ChEMBL ID | CHEMBL2368117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCRPMFJIMMDUKN-XSIWTTSSSA-N |
1
Targets
2
Activities
2
Assay Types
2
PK Parameters
10
Publications
0
Known Names
Molecular Properties
324.5
MW (Da)
4.43
ALogP
4
HBA
0
HBD
36.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.33
IC50 1 meas. best 5.89
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 186.89 | hr | - |
| T1/2 | 165.12 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 1300.0 | nM | 5.89 | In vitro anti-HIV activity assessed by measuring [3H]-thymidine uptake in human ... | - |
| ADMET | EC50 | = | 4700.0 | nM | 5.33 | In vitro anti-HIV activity in human peripheral blood mononuclear (PBM) cells acu... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80266-3 | ADMET | 2 |
| 33508479 | 10.1016/j.ejmech.2021.113193 | Plasmodium falciparum | 2 |
| - | 10.1016/S0960-894X(97)00169-8 | P388 | 1 |
| - | 10.1016/S0960-894X(97)00169-8 | KB | 1 |
| - | 10.1016/S0960-894X(97)00169-8 | SK-OV-3 | 1 |
| - | 10.1016/S0960-894X(97)00169-8 | Vero | 1 |
| 12383020 | 10.1021/jm020244p | ADMET | 1 |
| 9871697 | 10.1016/s0960-894x(98)00160-7 | ADMET | 1 |
| 9871697 | 10.1016/s0960-894x(98)00160-7 | Plasmodium falciparum | 1 |
| 16380253 | 10.1016/j.bmcl.2005.11.074 | Gallus gallus | 1 |
Data from ChEMBL 36 via Core Engine