Compound Detail
CHEMBL46215
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Basic Information
| ChEMBL ID | CHEMBL46215 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FPYCENGURKTVHJ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
12
PK Parameters
8
Publications
0
Known Names
Molecular Properties
369.4
MW (Da)
3.37
ALogP
7
HBA
1
HBD
80.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 7.19 | 7.19 | 64.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| HCT-15 CHEMBL612263 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Tubulin beta chain CHEMBL3394 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 10750.0 | ng.hr.mL-1 | - |
| AUC | 9650000.0 | ng.hr.mL-1 | - |
| AUC | 43980000.0 | ng.hr.mL-1 | - |
| AUC | 3820000.0 | ng.hr.mL-1 | - |
| Cmax | 10448.81 | nM | - |
| Cmax | 11233826.0 | nM | - |
| Cmax | 26203237.51 | nM | - |
| Cmax | 14942342.05 | nM | - |
| F | 82.3 | % | Eutheria |
| F | 45.8 | % | Canis lupus familiaris |
| F | 91.2 | % | Primates |
| F | 89.7 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 64.0 | nM | 7.19 | Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay | 20731355 |
| NCI-H460 | IC50 | = | 170.0 | nM | 6.77 | Inhibition of human NCI-H460 (human lung large cell carcinoma, MDR negative) cel... | 11931625 |
| HCT-15 | IC50 | = | 220.0 | nM | 6.66 | Inhibition of human HCT-15 (human colon adenocarcinoma, MDR positive) cell growt... | 11931625 |
| NON-PROTEIN TARGET | IC50 | = | 300.0 | nM | 6.52 | Cytotoxicity against human vinblastine-resistant KBV1 cells after 72 hrs by MTT ... | 20731355 |
| Tubulin beta chain | IC50 | = | 31000.0 | nM | 4.51 | Concentration needed to inhibit tubulin polymerization by 50% | 11931625 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11931625 | 10.1021/jm010523x | ADMET | 12 |
| 20731355 | 10.1021/jm100345r | NON-PROTEIN TARGET | 5 |
| 20731355 | 10.1021/jm100345r | HL-60 | 3 |
| 20731355 | 10.1021/jm100345r | 518A2 | 2 |
| 11931625 | 10.1021/jm010523x | HCT-15 | 1 |
| 11931625 | 10.1021/jm010523x | NCI-H460 | 1 |
| 11931625 | 10.1021/jm010523x | Tubulin beta chain | 1 |
| 20731355 | 10.1021/jm100345r | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine