Compound Detail
CHEMBL336040
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O=C1c2cccc3cc4ccccc4c(c23)C(=O)N1CCCNCCCN1C(=O)c2cccc3cc4ccccc4c(c23)C1=O
Basic Information
| ChEMBL ID | CHEMBL336040 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRZHEOUJKULAST-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
591.7
MW (Da)
6.56
ALogP
5
HBA
1
HBD
86.8
PSA (Ų)
0.12
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 20.0 | nM | 7.7 | In vitro cytotoxicity against HT-29 (human colon adenocarcinoma) cell line. | 9046334 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9046334 | 10.1021/jm960295k | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine