Compound Detail
CHEMBL2158680
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Nc1nc2[nH]c(CCCCc3cscc3C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL2158680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHEHRQRNAUDDGW-AWEZNQCLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
1.51
ALogP
7
HBA
6
HBD
191.3
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 7.45 | 7.45 | 35.3 | 1 |
| IGROV-1 CHEMBL613984 | IC50 | 6.99 | 6.99 | 102.9 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.83 | 6.83 | 147.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 35.3 | nM | 7.45 | Growth inhibition of human KB cells endogenously expressing RFC/FRalpha/PCFT inc... | 22243528 |
| IGROV-1 | IC50 | = | 102.9 | nM | 6.99 | Growth inhibition of human IGROV1 cells endogenously expressing RFC/FRalpha/PCFT... | 22243528 |
| NON-PROTEIN TARGET | IC50 | = | 147.0 | nM | 6.83 | Growth inhibition of Chinese hamster RT16 cells expressing human folate receptor... | 22243528 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22243528 | 10.1021/jm201688n | NON-PROTEIN TARGET | 3 |
| 22243528 | 10.1021/jm201688n | R2 | 3 |
| 22243528 | 10.1021/jm201688n | IGROV-1 | 2 |
| 22243528 | 10.1021/jm201688n | KB | 2 |
| 22243528 | 10.1021/jm201688n | Folate receptor alpha | 1 |
Data from ChEMBL 36 via Core Engine