Compound Detail
CHEMBL5084989
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CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(=O)O)cc3)CC2)c2ccc(C)c(Cl)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL5084989 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZVLOKOTDGTSLO-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
554.1
MW (Da)
5.28
ALogP
4
HBA
1
HBD
81.2
PSA (Ų)
0.46
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.04
IC50 1 meas. best 8.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 8.83 | 8.83 | 1.5 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.04 | 7.6125 | 9.2 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 1.49 | nM | 8.83 | Antagonist activity at human CCR5 receptor expressed in HEK293 cells co-expressi... | 34261320 |
| Human immunodeficiency virus 1 | EC50 | = | 9.18 | nM | 8.04 | Anti-HIV-1 activity against HIV1 BaL (subtype B, R5) assessed as inhibition of i... | 34261320 |
| Human immunodeficiency virus 1 | EC50 | = | 20.1 | nM | 7.7 | Anti-HIV-1 activity against clinical isolate HIV1 91US_4(B, R5) assessed as inhi... | 34261320 |
| Human immunodeficiency virus 1 | EC50 | = | 31.2 | nM | 7.51 | Anti-HIV-1 activity against clinical isolate HIV1 BCF02 (O, R5) assessed as inhi... | 34261320 |
| Human immunodeficiency virus 1 | EC50 | = | 62.8 | nM | 7.2 | Anti-HIV-1 activity against clinical isolate HIV1 00TZ_A125 (C, R5) assessed as ... | 34261320 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34261320 | 10.1021/acs.jmedchem.1c00781 | Human immunodeficiency virus 1 | 11 |
| 34261320 | 10.1021/acs.jmedchem.1c00781 | C-C chemokine receptor type 5 | 1 |
Data from ChEMBL 36 via Core Engine