Compound Detail
CHEMBL141201
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Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(/C(=N\OCC(F)(F)F)c3ccc(Br)cc3)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL141201 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZERPEGMBBREZSL-BCJTWVECSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
596.5
MW (Da)
5.55
ALogP
6
HBA
0
HBD
70.9
PSA (Ų)
0.32
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.85
IC50 1 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 8.42 | 8.42 | 3.8 | 1 |
| C-C chemokine receptor type 5 CHEMBL274 | Ki | 7.85 | 7.85 | 14.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6900.0 | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 3.8 | nM | 8.42 | Inhibition of HIV-1 (ADA) entry into U-87 (human glioblastoma) cells. | 12639564 |
| C-C chemokine receptor type 5 | Ki | = | 14.0 | nM | 7.85 | Inhibition of [125I]RANTES binding to CCR5 receptor. | 12639564 |
| C-C chemokine receptor type 5 | Ki | = | 14.0 | nM | 7.85 | Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5) | 14521412 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12639564 | 10.1016/s0960-894x(02)01063-6 | C-C chemokine receptor type 5 | 1 |
| 12639564 | 10.1016/s0960-894x(02)01063-6 | Human immunodeficiency virus 1 | 1 |
| 12639564 | 10.1016/s0960-894x(02)01063-6 | Rattus norvegicus | 1 |
| 14521412 | 10.1021/jm030265z | C-C chemokine receptor type 5 | 1 |
Data from ChEMBL 36 via Core Engine