Compound Detail
CHEMBL240690
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Basic Information
| ChEMBL ID | CHEMBL240690 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJTGVSGWTIUCSM-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
274.4
MW (Da)
1.92
ALogP
3
HBA
3
HBD
61.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 5.74
IC50 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | EC50 | 5.74 | 5.74 | 1811.0 | 1 |
| Kinesin-like protein KIF11 CHEMBL4581 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| BXPC-3 CHEMBL614530 | EC50 | 5.68 | 5.68 | 2072.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.61 | 5.61 | 2443.0 | 1 |
| K562 CHEMBL385 | EC50 | 5.32 | 5.32 | 4775.0 | 1 |
| NCI-H1299 CHEMBL612255 | EC50 | 5.31 | 5.31 | 4898.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | EC50 | = | 1811.0 | nM | 5.74 | Antiproliferative activity against human HCT116 cells after 72 hrs by Alamar blu... | 20597485 |
| Kinesin-like protein KIF11 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of Eg5 ATPase activity expressed in Escherichia coli after 12 hrs | 17587586 |
| BXPC-3 | EC50 | = | 2072.0 | nM | 5.68 | Antiproliferative activity against human BxPC3 cells after 72 hrs by Alamar blue... | 20597485 |
| NON-PROTEIN TARGET | EC50 | = | 2443.0 | nM | 5.61 | Antiproliferative activity against human hTERT-HME1 cells after 72 hrs by Alamar... | 20597485 |
| K562 | EC50 | = | 4775.0 | nM | 5.32 | Antiproliferative activity against human K562 cells after 72 hrs by Alamar blue ... | 20597485 |
| NCI-H1299 | EC50 | = | 4898.0 | nM | 5.31 | Antiproliferative activity against human NCI-H1299 cells after 72 hrs by Alamar ... | 20597485 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17948976 | 10.1021/jm0700159 | Transthyretin | 2 |
| 17587586 | 10.1016/j.bmc.2007.06.016 | Kinesin-like protein KIF11 | 1 |
| 20597485 | 10.1021/jm100421n | HCT-116 | 1 |
| 20597485 | 10.1021/jm100421n | NON-PROTEIN TARGET | 1 |
| 20597485 | 10.1021/jm100421n | BXPC-3 | 1 |
| 20597485 | 10.1021/jm100421n | K562 | 1 |
| 20597485 | 10.1021/jm100421n | NCI-H1299 | 1 |
Data from ChEMBL 36 via Core Engine