Compound Detail
CHEMBL5220831
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O=C(NCc1ccc(-c2ccccc2)cc1)C(CNC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CC[C@H]1O2)Cc1ccco1
Basic Information
| ChEMBL ID | CHEMBL5220831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | INSGCBBKBKLHGO-HOXZTBFISA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
3.42
ALogP
5
HBA
3
HBD
117.9
PSA (Ų)
0.39
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Colon cancer cell line CHEMBL612260 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| BE(2)-C CHEMBL4483229 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Colon cancer cell line | IC50 | = | 15.0 | nM | 7.82 | Anticancer activity against human Colon carcinoma cell assessed as cell growth i... | 33454654 |
| HT-29 | IC50 | = | 15.0 | nM | 7.82 | Anticancer activity against human HT-29 cells assessed as cell growth inhibition... | 33454654 |
| DU-145 | IC50 | = | 26.0 | nM | 7.58 | Anticancer activity against human DU-145 cells assessed as cell growth inhibitio... | 33454654 |
| MCF7 | IC50 | = | 27.0 | nM | 7.57 | Anticancer activity against human MCF7 cells assessed as cell growth inhibition ... | 33454654 |
| BE(2)-C | IC50 | = | 29.0 | nM | 7.54 | Anticancer activity against human BE2C cells assessed as cell growth inhibition ... | 33454654 |
| A-431 | IC50 | = | 45.0 | nM | 7.35 | Anticancer activity against human A-431 cells assessed as cell growth inhibition... | 33454654 |
| MIA PaCa-2 | IC50 | = | 56.0 | nM | 7.25 | Anticancer activity against human MIA PaCa-2 cells assessed as cell growth inhib... | 33454654 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33454654 | 10.1016/j.bmc.2021.116012 | Colon cancer cell line | 1 |
| 33454654 | 10.1016/j.bmc.2021.116012 | HT-29 | 1 |
| 33454654 | 10.1016/j.bmc.2021.116012 | MCF7 | 1 |
| 33454654 | 10.1016/j.bmc.2021.116012 | A-431 | 1 |
| 33454654 | 10.1016/j.bmc.2021.116012 | DU-145 | 1 |
| 33454654 | 10.1016/j.bmc.2021.116012 | BE(2)-C | 1 |
| 33454654 | 10.1016/j.bmc.2021.116012 | MIA PaCa-2 | 1 |
Data from ChEMBL 36 via Core Engine