Compound Detail
CHEMBL111767
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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL111767 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOUKCBASQKGKGX-RJCFZKRGSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
1
Known Names
Molecular Properties
481.5
MW (Da)
3.63
ALogP
8
HBA
1
HBD
103.0
PSA (Ų)
0.23
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 7.38 | 7.315 | 42.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 30.0 | nM | 7.52 | Cytotoxicity against human non-small-cell lung carcinoma cell line H460 (NSCLC-H... | 11563925 |
| NCI-H460 | IC50 | = | 30.0 | nM | 7.52 | Antiproliferative activity against human H460 cells after 1 hr of drug exposure ... | 18424133 |
| HT-29 | IC50 | = | 42.0 | nM | 7.38 | Antiproliferative activity against BCRP overexpressing mitoxantrone-resistant hu... | 18424133 |
| HT-29 | IC50 | = | 56.0 | nM | 7.25 | Antiproliferative activity against human HT29 cells after 1 hr of drug exposure ... | 18424133 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18424133 | 10.1016/j.bmcl.2008.03.074 | HT-29 | 3 |
| 11563925 | 10.1021/jm0108092 | NON-PROTEIN TARGET | 1 |
| 18424133 | 10.1016/j.bmcl.2008.03.074 | NCI-H460 | 1 |
Data from ChEMBL 36 via Core Engine