Compound Detail
CHEMBL3091677
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Basic Information
| ChEMBL ID | CHEMBL3091677 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYCKNKHATQGHEV-VXKWHMMOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
364.5
MW (Da)
3.21
ALogP
4
HBA
2
HBD
54.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 CHEMBL2107 | IC50 | 5.87 | 5.87 | 1360.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 | IC50 | = | 1360.0 | nM | 5.87 | Antagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of ... | 24936240 |
| Human immunodeficiency virus 1 | IC50 | = | 1400.0 | nM | 5.85 | Antiviral activity against CXCR4 tropic HIV1 3B infected in human MAGI-CCR5/CXCR... | 30655949 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24936240 | 10.1021/ml400183q | ADMET | 1 |
| 24936240 | 10.1021/ml400183q | C-X-C chemokine receptor type 4 | 1 |
| 30655949 | 10.1021/acsmedchemlett.8b00441 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine