Compound Detail
CHEMBL1834487
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Nc1nc2[nH]c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL1834487 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFJKQKGKSRBCIM-NSHDSACASA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
433.4
MW (Da)
0.73
ALogP
7
HBA
6
HBD
191.3
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.18 | 7.795 | 6.6 | 2 |
| IGROV-1 CHEMBL613984 | IC50 | 6.91 | 6.91 | 122.7 | 1 |
| R2 CHEMBL614385 | IC50 | 6.87 | 6.87 | 135.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 3.22 | nM | 8.49 | Antiproliferative activity against human KB cells expressing human RFC, FRalpha ... | 21879757 |
| NON-PROTEIN TARGET | IC50 | = | 6.58 | nM | 8.18 | Antiproliferative activity against chinese hamster D4 cells expressing human FRb... | 21879757 |
| NON-PROTEIN TARGET | IC50 | = | 38.9 | nM | 7.41 | Antiproliferative activity against chinese hamster RT16 cells expressing human F... | 21879757 |
| IGROV-1 | IC50 | = | 122.7 | nM | 6.91 | Antiproliferative activity against human IGROV1 cells expressing human RFC, FRal... | 21879757 |
| R2 | IC50 | = | 135.0 | nM | 6.87 | 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 |
| 21879757 | 10.1021/jm200739e | Reduced folate transporter | 1 |
| 21879757 | 10.1021/jm200739e | Folate receptor alpha | 1 |
| 21879757 | 10.1021/jm200739e | Folate receptor beta | 1 |
Data from ChEMBL 36 via Core Engine