Compound Detail
CHEMBL2158677
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Nc1nc2[nH]c(CCC#Cc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL2158677 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBGWWKJSYIJAPV-ZDUSSCGKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
457.5
MW (Da)
0.93
ALogP
7
HBA
6
HBD
191.3
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.92 | 7.92 | 12.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 12.07 | nM | 7.92 | 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 |
Data from ChEMBL 36 via Core Engine