Compound Detail
CHEMBL1834486
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Nc1nc2[nH]c(Cc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL1834486 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDWBTBJOLQHIAN-JTQLQIEISA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
419.4
MW (Da)
0.53
ALogP
7
HBA
6
HBD
191.3
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 7.38 | 7.38 | 41.9 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.91 | 6.91 | 122.0 | 1 |
| R2 CHEMBL614385 | IC50 | 6.54 | 6.54 | 291.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 41.9 | nM | 7.38 | Antiproliferative activity against human KB cells expressing human RFC, FRalpha ... | 21879757 |
| NON-PROTEIN TARGET | IC50 | = | 122.0 | nM | 6.91 | Antiproliferative activity against chinese hamster RT16 cells expressing human F... | 21879757 |
| R2 | IC50 | = | 291.0 | nM | 6.54 | Antiproliferative activity against chinese hamster R2 cells expressing human PCF... | 21879757 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21879757 | 10.1021/jm200739e | NON-PROTEIN TARGET | 5 |
| 21879757 | 10.1021/jm200739e | R2 | 2 |
| 21879757 | 10.1021/jm200739e | KB | 2 |
| 21879757 | 10.1021/jm200739e | IGROV-1 | 2 |
| 21879757 | 10.1021/jm200739e | ADMET | 1 |
Data from ChEMBL 36 via Core Engine