Compound Detail
CHEMBL323454
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Basic Information
| ChEMBL ID | CHEMBL323454 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYUGABYSRYTCQT-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
499.5
MW (Da)
5.51
ALogP
3
HBA
1
HBD
43.8
PSA (Ų)
0.60
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.72
IC50 1 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U-87 MG CHEMBL614247 | IC50 | 7.12 | 7.12 | 76.0 | 1 |
| C-C chemokine receptor type 5 CHEMBL274 | Ki | 6.72 | 6.72 | 190.0 | 1 |
| C-C chemokine receptor type 5 CHEMBL3676 | Ki | 6.72 | 6.72 | 190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U-87 MG | IC50 | = | 76.0 | nM | 7.12 | Concentration required to inhibit the entry of HIV-1 reporter virus (ADA) into U... | 12086500 |
| C-C chemokine receptor type 5 | Ki | = | 190.0 | nM | 6.72 | Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 ... | 12086500 |
| C-C chemokine receptor type 5 | Ki | = | 190.0 | nM | 6.72 | Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5) | 14521412 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12086500 | 10.1021/jm0200815 | C-C chemokine receptor type 5 | 1 |
| 12086500 | 10.1021/jm0200815 | U-87 MG | 1 |
| 14521412 | 10.1021/jm030265z | C-C chemokine receptor type 5 | 1 |
Data from ChEMBL 36 via Core Engine