Compound Detail
CHEMBL3104645
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Nc1nc2[nH]cc(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL3104645 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMZHOXVUVYALKN-HNNXBMFYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
455.5
MW (Da)
1.45
ALogP
6
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 6 meas. best 8.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.07 | 7.66 | 8.6 | 2 |
| KB CHEMBL398 | IC50 | 7.9 | 7.03 | 12.7 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.53 | 7.53 | 29.7 | 1 |
| R2 CHEMBL614385 | IC50 | 6.08 | 6.08 | 840.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 8.6 | nM | 8.07 | Cytotoxicity against chinese hamster RT16 cells expressing human FRalpha after 9... | 24256410 |
| KB | IC50 | = | 12.7 | nM | 7.9 | Cytotoxicity against human KB cells expressing human RFC/FRalpha/PCFT after 96 h... | 24256410 |
| Unchecked | IC50 | = | 29.72 | nM | 7.53 | Inhibition of GARFTase in human KB cells assessed as incorporation of [14C]-glyc... | 24256410 |
| NON-PROTEIN TARGET | IC50 | = | 56.6 | nM | 7.25 | Cytotoxicity against chinese hamster PC43-10 cells expressing human RFC after 96... | 24256410 |
| KB | IC50 | = | 700.0 | nM | 6.16 | Cytotoxicity against human KB cells expressing human RFC/FRalpha/PCFT after 96 h... | 24256410 |
| R2 | IC50 | = | 840.0 | nM | 6.08 | Cytotoxicity against chinese hamster R2 cells expressing human PCFT4 after 96 hr... | 24256410 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24256410 | 10.1021/jm401328u | KB | 16 |
| 24256410 | 10.1021/jm401328u | NON-PROTEIN TARGET | 4 |
| 24256410 | 10.1021/jm401328u | Unchecked | 2 |
| 24256410 | 10.1021/jm401328u | R2 | 2 |
| 33773393 | 10.1016/j.bmc.2021.116093 | KB | 2 |
| 24256410 | 10.1021/jm401328u | Bifunctional purine biosynthesis protein ATIC | 1 |
| 24256410 | 10.1021/jm401328u | Folate receptor alpha | 1 |
| 24256410 | 10.1021/jm401328u | Reduced folate transporter | 1 |
Data from ChEMBL 36 via Core Engine