Compound Detail
CHEMBL3958267
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Basic Information
| ChEMBL ID | CHEMBL3958267 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPOPJZBYGJWFTQ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3990791 |
| Active Moiety | CHEMBL3990791 |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
290.4
MW (Da)
3.34
ALogP
1
HBA
2
HBD
45.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.5 | 5.34 | 3200.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 40.3 | 10'5/M | - |
| Ka | 120.0 | 10'5/M | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 3200.0 | nM | 5.5 | Cytotoxicity against mouse Sarcoma 180 cells assessed as reduction in cell viabi... | 28063783 |
| NON-PROTEIN TARGET | IC50 | = | 6580.0 | nM | 5.18 | Cytotoxicity against human HeLaS3 cells assessed as reduction in cell viability ... | 28063783 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28063783 | 10.1016/j.bmc.2016.12.031 | Unchecked | 3 |
| 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