Compound Detail
CHEMBL5169466
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CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1ccccn1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL5169466 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFWBYSXAPDBNKH-CRSZLUBMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
703.0
MW (Da)
3.39
ALogP
8
HBA
2
HBD
133.4
PSA (Ų)
0.21
QED
1
Ro5 Violations
20
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tubulin CHEMBL2095182 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tubulin | IC50 | = | 1.2 | nM | 8.92 | Binding affinity to tubulin (unknown origin) | 35072477 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35072477 | 10.1021/acs.jnatprod.1c01135 | Panel NCI-60 (60 carcinoma cell lines) | 1 |
| 35072477 | 10.1021/acs.jnatprod.1c01135 | Tubulin | 1 |
Data from ChEMBL 36 via Core Engine