Compound Detail
CHEMBL3325998
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Basic Information
| ChEMBL ID | CHEMBL3325998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGENQQPPCOLHAJ-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
425.5
MW (Da)
4.10
ALogP
6
HBA
1
HBD
101.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.02 | 6.9725 | 95.4 | 4 |
| KB CHEMBL398 | IC50 | 7.0 | 7.0 | 101.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.72 | 6.72 | 191.0 | 1 |
| Tubulin CHEMBL2095182 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 95.4 | nM | 7.02 | Antiproliferative activity against human KB-S15 cells | 25059503 |
| KB | IC50 | = | 101.0 | nM | 7.0 | Antiproliferative activity against human KB cells | 25059503 |
| NON-PROTEIN TARGET | IC50 | = | 107.0 | nM | 6.97 | Antiproliferative activity against human MKN45 cells | 25059503 |
| NON-PROTEIN TARGET | IC50 | = | 109.4 | nM | 6.96 | Antiproliferative activity against human KB-VIN10 cells | 25059503 |
| NON-PROTEIN TARGET | IC50 | = | 115.4 | nM | 6.94 | Antiproliferative activity against human KB-7d cells | 25059503 |
| HT-29 | IC50 | = | 191.0 | nM | 6.72 | Antiproliferative activity against human HT-29 cells | 25059503 |
| Tubulin | IC50 | = | 3700.0 | nM | 5.43 | Inhibition of tubulin (unknown origin) polymerization by spectrophotometry | 25059503 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25059503 | 10.1016/j.bmc.2014.06.042 | NON-PROTEIN TARGET | 4 |
| 25059503 | 10.1016/j.bmc.2014.06.042 | Tubulin | 3 |
| 25059503 | 10.1016/j.bmc.2014.06.042 | HT-29 | 2 |
| 25059503 | 10.1016/j.bmc.2014.06.042 | KB | 1 |
| 25059503 | 10.1016/j.bmc.2014.06.042 | MKN-45 | 1 |
| 25059503 | 10.1016/j.bmc.2014.06.042 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine