Compound Detail
CHEMBL2112391
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Cc1cccc2c1OP(=O)(OC[C@@H]1C[C@@H](F)[C@H](n3cnc4c(N)ncnc43)O1)OC2
Basic Information
| ChEMBL ID | CHEMBL2112391 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYTFCQRUFXWTCM-CHHDJUKQSA-N |
3
Targets
5
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
435.4
MW (Da)
3.08
ALogP
10
HBA
1
HBD
123.6
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.55
IC50 1 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| C3H/3T3 CHEMBL614372 | EC50 | 5.55 | 5.55 | 2830.0 | 1 |
| CCRF-CEM CHEMBL382 | EC50 | 4.93 | 4.92 | 11700.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 23.4 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 1100.0 | nM | 5.96 | Inhibitory activity towards human butyrylcholinesterase | 15139762 |
| C3H/3T3 | EC50 | = | 2830.0 | nM | 5.55 | Effect of compound against Moloney murine sarcoma virus (MSV)-induced transforma... | 10229630 |
| CCRF-CEM | EC50 | = | 11700.0 | nM | 4.93 | Anti-HIV-1 activity tested in human lymphocytic CEM cells | 15139762 |
| CCRF-CEM | EC50 | = | 11700.0 | nM | 4.93 | Antiviral activity evaluated as the ability to inhibit the replication of HIV-1 ... | 10229630 |
| CCRF-CEM | EC50 | = | 12500.0 | nM | 4.9 | Antiviral activity evaluated as the ability to inhibit the replication of HIV-2 ... | 10229630 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10229630 | 10.1021/jm981097r | CCRF-CEM | 3 |
| 10229630 | 10.1021/jm981097r | C3H/3T3 | 2 |
| 15139762 | 10.1021/jm031032a | Acetylcholinesterase | 1 |
| 15139762 | 10.1021/jm031032a | Cholinesterase | 1 |
| 15139762 | 10.1021/jm031032a | CCRF-CEM | 1 |
| 10229630 | 10.1021/jm981097r | ADMET | 1 |
| 10229630 | 10.1021/jm981097r | No relevant target | 1 |
| 10229630 | 10.1021/jm981097r | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine