Compound Detail
CHEMBL4168578
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C=C1/C=C/C(=O)N(C)CC(=O)N[C@@H](Cc2ccccc2)C(=O)O[C@@H]([C@H](C)CCCCCCCCCCCCCC)[C@H](C)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL4168578 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CHMHMNFOEQHIOD-IBANQFFCSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
623.9
MW (Da)
6.65
ALogP
5
HBA
2
HBD
104.8
PSA (Ų)
0.16
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PANC-1 CHEMBL614139 | IC50 | 6.92 | 6.645 | 120.0 | 2 |
| ASPC1 CHEMBL612588 | IC50 | 6.22 | 6.035 | 600.0 | 2 |
| PaTu 8988t CHEMBL4296488 | IC50 | 6.19 | 6.02 | 650.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PANC-1 | IC50 | = | 120.0 | nM | 6.92 | Cytotoxicity against human PANC1 cells after 72 hrs under hypoxic condition by M... | 29656202 |
| PANC-1 | IC50 | = | 430.0 | nM | 6.37 | Cytotoxicity against human PANC1 cells after 72 hrs under normoxic condition by ... | 29656202 |
| ASPC1 | IC50 | = | 600.0 | nM | 6.22 | Cytotoxicity against human Aspc-1 cells after 72 hrs under hypoxic condition by ... | 29656202 |
| PaTu 8988t | IC50 | = | 650.0 | nM | 6.19 | Cytotoxicity against human PA-TU-8988T cells after 72 hrs under hypoxic conditio... | 29656202 |
| ASPC1 | IC50 | = | 1400.0 | nM | 5.85 | Cytotoxicity against human Aspc-1 cells after 72 hrs under normoxic condition by... | 29656202 |
| PaTu 8988t | IC50 | = | 1400.0 | nM | 5.85 | Cytotoxicity against human PA-TU-8988T cells after 72 hrs under normoxic conditi... | 29656202 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29656202 | 10.1016/j.ejmech.2018.03.078 | PANC-1 | 4 |
| 29656202 | 10.1016/j.ejmech.2018.03.078 | ASPC1 | 3 |
| 29656202 | 10.1016/j.ejmech.2018.03.078 | PaTu 8988t | 3 |
Data from ChEMBL 36 via Core Engine