Compound Detail
CHEMBL2112557
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O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3[nH]c(Cc4ccccc4)nc3Cl)CC2)[C@@H](c2cccc(F)c2)C1
Basic Information
| ChEMBL ID | CHEMBL2112557 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LAMVCVCMNGYVFR-WIIGKZCBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
579.2
MW (Da)
6.33
ALogP
4
HBA
2
HBD
72.5
PSA (Ų)
0.29
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 9.89 | 9.89 | 0.1 | 1 |
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 0.13 | nM | 9.89 | Anti viral activity was determined in anti HIV-1 infectivity assay in HeLa Magi ... | 15177445 |
| C-C chemokine receptor type 5 | IC50 | = | 0.6 | nM | 9.22 | Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alp... | 15177445 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15177445 | 10.1016/j.bmcl.2004.04.078 | C-C chemokine receptor type 5 | 1 |
| 15177445 | 10.1016/j.bmcl.2004.04.078 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine