Compound Detail
CHEMBL40302
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Basic Information
| ChEMBL ID | CHEMBL40302 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OPEKMFYZJNOBCH-UHFFFAOYSA-N |
6
Targets
8
Activities
2
Assay Types
4
PK Parameters
13
Publications
0
Known Names
Molecular Properties
417.4
MW (Da)
3.13
ALogP
10
HBA
1
HBD
123.6
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 7.52
IC50 2 meas. best 6.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 7.52 | 7.52 | 30.0 | 1 |
| CCRF-CEM CHEMBL382 | EC50 | 7.52 | 7.4367 | 30.0 | 3 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.33 | 7.33 | 47.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 6.04 | 6.04 | 910.0 | 1 |
| C3H/3T3 CHEMBL614372 | EC50 | 5.93 | 5.93 | 1180.0 | 1 |
| Cholinesterase CHEMBL2528 | IC50 | 5.63 | 5.63 | 2350.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 44.3 | hr | - |
| T1/2 | 13.9 | hr | - |
| T1/2 | 0.53 | hr | - |
| T1/2 | 35.1 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 2 | EC50 | = | 30.0 | nM | 7.52 | In vitro inhibition of HIV-2 replication in human T-lymphocytic cells (CEM). | 10229629 |
| CCRF-CEM | EC50 | = | 30.0 | nM | 7.52 | Effective concentration of compound against HIV-1 infected CEM/O cells | - |
| CCRF-CEM | EC50 | = | 35.0 | nM | 7.46 | Effective concentration of compound against HIV-2 infected CEM/O cells | - |
| CCRF-CEM | EC50 | = | 47.0 | nM | 7.33 | Anti-HIV-1 activity tested in human lymphocytic CEM cells | 15139762 |
| Human immunodeficiency virus 1 | EC50 | = | 47.0 | nM | 7.33 | In vitro inhibition of HIV-1 replication in human T-lymphocytic cells (CEM). | 10229629 |
| Cholinesterase | IC50 | = | 910.0 | nM | 6.04 | Inhibitory activity towards human butyrylcholinesterase | 15139762 |
| C3H/3T3 | EC50 | = | 1180.0 | nM | 5.93 | Effect of compound against Moloney murine sarcoma virus (MSV)-induced transforma... | 10229629 |
| Cholinesterase | IC50 | = | 2350.0 | nM | 5.63 | Inhibitory activity towards mouse butyrylcholinesterase | 15139762 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15139762 | 10.1021/jm031032a | Acetylcholinesterase | 3 |
| 10229629 | 10.1021/jm981096z | ADMET | 3 |
| - | 10.1016/S0960-894X(97)00265-5 | CCRF-CEM | 3 |
| 15139762 | 10.1021/jm031032a | Cholinesterase | 2 |
| 10229629 | 10.1021/jm981096z | C3H/3T3 | 2 |
| 15139762 | 10.1021/jm031032a | CCRF-CEM | 1 |
| 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