Compound Detail
CHEMBL41402
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Cc1cc(C)c2c(c1)COP(=O)(OC[C@@H]1C=C[C@H](n3cnc4c(N)ncnc43)O1)O2
Basic Information
| ChEMBL ID | CHEMBL41402 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HDMOUSCHVYQQLI-FQOMEBQOSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
429.4
MW (Da)
3.21
ALogP
10
HBA
1
HBD
123.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.3 | 7.3 | 50.0 | 1 |
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 7.26 | 7.26 | 55.0 | 1 |
| C3H/3T3 CHEMBL614372 | EC50 | 5.94 | 5.94 | 1140.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 44.7 | hr | - |
| T1/2 | 0.14 | hr | - |
| T1/2 | 0.01 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 50.0 | nM | 7.3 | In vitro inhibition of HIV-1 replication in human T-lymphocytic cells (CEM). | 10229629 |
| Human immunodeficiency virus 2 | EC50 | = | 55.0 | nM | 7.26 | In vitro inhibition of HIV-2 replication in human T-lymphocytic cells (CEM). | 10229629 |
| C3H/3T3 | EC50 | = | 1140.0 | nM | 5.94 | 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 |
| 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 |
Data from ChEMBL 36 via Core Engine