Compound Detail
CHEMBL1159653
GNIDITRIN Enter ChEMBL ID:
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C=C(C)C12OC3(c4ccccc4)OC1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4C1(O3)[C@H](C)[C@H]2OC(=O)/C=C/C=C/C=C/CCC
Basic Information
| ChEMBL ID | CHEMBL1159653 |
| Name | GNIDITRIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEIGQRKMHFDLTK-FLWUMMFCSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
646.7
MW (Da)
3.32
ALogP
10
HBA
3
HBD
144.3
PSA (Ų)
0.12
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.13
IC50 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.13 | 7.005 | 74.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 30.0 | nM | 7.52 | Antiinflammatory activity against mouse RAW264.7 cells assessed as inhibition of... | 20192236 |
| Human immunodeficiency virus 1 | EC50 | = | 74.0 | nM | 7.13 | Antiviral activity against CXCR4-tropic HIV1 NL4-3 infected in HEK293T cells ass... | 22148316 |
| Human immunodeficiency virus 1 | EC50 | = | 133.0 | nM | 6.88 | Antiviral activity against CCR5-tropic HIV1 NL-AD87 infected in HEK293T cells as... | 22148316 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80689-2 | Mus musculus | 3 |
| - | 10.1016/S0960-894X(01)80689-2 | ADMET | 2 |
| 22148316 | 10.1021/np200855d | Human immunodeficiency virus 1 | 2 |
| 20192236 | 10.1021/np9005053 | RAW264.7 | 1 |
| 22148316 | 10.1021/np200855d | HEK-293T | 1 |
Data from ChEMBL 36 via Core Engine