Compound Detail
CHEMBL3981431
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Basic Information
| ChEMBL ID | CHEMBL3981431 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DAOWCPKCNAVJSM-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3990186 |
| Active Moiety | CHEMBL3990186 |
1
Targets
1
Activities
1
Assay Types
6
PK Parameters
3
Publications
0
Known Names
Molecular Properties
363.4
MW (Da)
2.30
ALogP
3
HBA
3
HBD
84.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.24 | 4.24 | 58000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 19.9 | 10'5/M | - |
| Ka | 124.0 | 10'5/M | - |
| Ka | 147.0 | 10'5/M | - |
| Ka | 108.0 | 10'5/M | - |
| Ka | 124.0 | 10'5/M | - |
| Ka | 8.28 | 10'5/M | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 58000.0 | nM | 4.24 | Cytotoxicity against mouse Sarcoma 180 cells assessed as reduction in cell viabi... | 28063783 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28063783 | 10.1016/j.bmc.2016.12.031 | Unchecked | 15 |
| 28063783 | 10.1016/j.bmc.2016.12.031 | NON-PROTEIN TARGET | 2 |
| 28063783 | 10.1016/j.bmc.2016.12.031 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine