Compound Detail
CHEMBL289937
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Basic Information
| ChEMBL ID | CHEMBL289937 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KIVOXFXIRSBNQB-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
4
PK Parameters
10
Publications
0
Known Names
Molecular Properties
433.4
MW (Da)
2.83
ALogP
11
HBA
1
HBD
132.8
PSA (Ų)
0.60
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.33 | 7.33 | 47.0 | 1 |
| CCRF-CEM CHEMBL382 | EC50 | 7.19 | 7.12 | 65.0 | 2 |
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 6.8 | 6.8 | 160.0 | 1 |
| C3H/3T3 CHEMBL614372 | EC50 | 5.41 | 5.41 | 3900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 23.4 | hr | - |
| T1/2 | 12.2 | hr | - |
| T1/2 | 0.8 | hr | - |
| T1/2 | 14.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 47.0 | nM | 7.33 | In vitro inhibition of HIV-1 replication in human T-lymphocytic cells (CEM). | 10229629 |
| CCRF-CEM | EC50 | = | 65.0 | nM | 7.19 | Effective concentration of compound against HIV-1 infected CEM/O cells | - |
| CCRF-CEM | EC50 | = | 90.0 | nM | 7.05 | Effective concentration of compound against HIV-2 infected CEM/O cells | - |
| Human immunodeficiency virus 2 | EC50 | = | 160.0 | nM | 6.8 | In vitro inhibition of HIV-2 replication in human T-lymphocytic cells (CEM). | 10229629 |
| C3H/3T3 | EC50 | = | 3900.0 | nM | 5.41 | Effect of compound against Moloney murine sarcoma virus (MSV)-induced transforma... | 10229629 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10229629 | 10.1021/jm981096z | ADMET | 3 |
| - | 10.1016/S0960-894X(97)00265-5 | CCRF-CEM | 3 |
| 10229629 | 10.1021/jm981096z | C3H/3T3 | 2 |
| 10229629 | 10.1021/jm981096z | No relevant target | 1 |
| 10229629 | 10.1021/jm981096z | Human immunodeficiency virus 1 | 1 |
| 10229629 | 10.1021/jm981096z | Human immunodeficiency virus 2 | 1 |
| 10229629 | 10.1021/jm981096z | CCRF-CEM | 1 |
| 10229629 | 10.1021/jm981096z | Unchecked | 1 |
| - | 10.1016/S0960-894X(97)00265-5 | ADMET | 1 |
| - | 10.1016/S0960-894X(97)00265-5 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine