Compound Detail
CHEMBL3325997
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Basic Information
| ChEMBL ID | CHEMBL3325997 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBDBHVPEEWKIOE-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
416.4
MW (Da)
4.47
ALogP
4
HBA
1
HBD
58.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 6.38 | 6.38 | 412.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.14 | 6.14 | 726.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.01 | 6.01 | 968.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 412.0 | nM | 6.38 | Antiproliferative activity against human KB cells | 25059503 |
| NON-PROTEIN TARGET | IC50 | = | 726.0 | nM | 6.14 | Antiproliferative activity against human MKN45 cells | 25059503 |
| HT-29 | IC50 | = | 968.0 | nM | 6.01 | Antiproliferative activity against human HT-29 cells | 25059503 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25059503 | 10.1016/j.bmc.2014.06.042 | HT-29 | 1 |
| 25059503 | 10.1016/j.bmc.2014.06.042 | KB | 1 |
| 25059503 | 10.1016/j.bmc.2014.06.042 | NON-PROTEIN TARGET | 1 |
| 25059503 | 10.1016/j.bmc.2014.06.042 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine