Compound Detail
CHEMBL3322102
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Basic Information
| ChEMBL ID | CHEMBL3322102 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHNGJHTWEAIXHH-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
364.3
MW (Da)
3.94
ALogP
7
HBA
0
HBD
108.6
PSA (Ų)
0.30
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 4.44 | 4.44 | 36200.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.35 | 4.335 | 44400.0 | 2 |
| COLO 205 CHEMBL614561 | IC50 | 4.32 | 4.32 | 48300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 36200.0 | nM | 4.44 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 25088398 |
| NON-PROTEIN TARGET | IC50 | = | 44400.0 | nM | 4.35 | Cytotoxicity against human HL60 cells after 48 hrs by MTT assay | 25088398 |
| NON-PROTEIN TARGET | IC50 | = | 48200.0 | nM | 4.32 | Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay | 25088398 |
| COLO 205 | IC50 | = | 48300.0 | nM | 4.32 | Cytotoxicity against human COLO205 cells after 48 hrs by MTT assay | 25088398 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25088398 | 10.1016/j.bmcl.2014.07.031 | NON-PROTEIN TARGET | 3 |
| 25088398 | 10.1016/j.bmcl.2014.07.031 | COLO 205 | 1 |
| 25088398 | 10.1016/j.bmcl.2014.07.031 | A549 | 1 |
Data from ChEMBL 36 via Core Engine