Compound Detail
CHEMBL133469
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CC(C)Cc1cccnc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
Basic Information
| ChEMBL ID | CHEMBL133469 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JKPIHCSBJFLPKX-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
7
PK Parameters
4
Publications
0
Known Names
Molecular Properties
483.6
MW (Da)
3.87
ALogP
5
HBA
2
HBD
98.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 6.29 | 5.9433 | 510.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 45.0 | mL.min-1.kg-1 | - |
| CL | 45.0 | mL.min-1.kg-1 | - |
| F | 64.0 | % | - |
| F | 64.0 | % | - |
| T1/2 | 0.09833 | hr | - |
| T1/2 | 0.89 | hr | - |
| T1/2 | 0.89 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 510.0 | nM | 6.29 | Inhibition of Reverse transcriptase (Wild Type) with poly(rA)600:oligo(dT)10 tem... | 10514284 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of Reverse transcriptase (P236L) using poly(rA)600:oligo(dT)10 as tem... | 10514284 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of Reverse transcriptase (Y181C) using poly(rA)600:oligo(dT)10 as tem... | 10514284 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10514284 | 10.1021/jm990051a | ADMET | 7 |
| 10514284 | 10.1021/jm990051a | Human immunodeficiency virus type 1 reverse transcriptase | 3 |
| 10514284 | 10.1021/jm990051a | Human immunodeficiency virus 1 | 2 |
| 10514284 | 10.1021/jm990051a | Rattus norvegicus | 2 |
Data from ChEMBL 36 via Core Engine