Compound Detail
CHEMBL526928
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Nc1nc2[nH]c(CCCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL526928 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPYYKEVLDNHRJX-SFHVURJKSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
483.5
MW (Da)
2.23
ALogP
6
HBA
6
HBD
191.3
PSA (Ų)
0.20
QED
1
Ro5 Violations
13
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 |
|---|---|---|---|---|---|
| Trifunctional purine biosynthetic protein adenosine-3 CHEMBL3972 | IC50 | 8.07 | 8.07 | 8.6 | 1 |
| KB CHEMBL398 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.79 | 6.745 | 162.0 | 2 |
| IGROV-1 CHEMBL613984 | IC50 | 6.51 | 6.51 | 309.0 | 1 |
| Trifunctional purine biosynthetic protein adenosine-3 CHEMBL3690 | IC50 | 5.6 | 5.6 | 2510.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trifunctional purine biosynthetic protein adenosine-3 | IC50 | = | 8.6 | nM | 8.07 | Inhibition of GARFTase in human KB cells assessed as inhibition of [14C]glycine ... | 18680275 |
| KB | IC50 | = | 23.0 | nM | 7.64 | Antiproliferative activity against human RFC and FRalpha expressing human KB cel... | 18680275 |
| NON-PROTEIN TARGET | IC50 | = | 162.0 | nM | 6.79 | Antiproliferative activity against human FRalpha expressing Chinese hamster RT16... | 18680275 |
| NON-PROTEIN TARGET | IC50 | = | 198.0 | nM | 6.7 | Antiproliferative activity against human FRbeta expressing Chinese hamster D4 ce... | 18680275 |
| IGROV-1 | IC50 | = | 309.0 | nM | 6.51 | Antiproliferative activity against human RFC and FRalpha expressing human IGROV1... | 18680275 |
| Trifunctional purine biosynthetic protein adenosine-3 | IC50 | = | 2510.0 | nM | 5.6 | Inhibition of mouse recombinant GARFTase | 18680275 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18680275 | 10.1021/jm8003366 | NON-PROTEIN TARGET | 5 |
| 18680275 | 10.1021/jm8003366 | KB | 2 |
| 18680275 | 10.1021/jm8003366 | IGROV-1 | 2 |
| 18680275 | 10.1021/jm8003366 | Trifunctional purine biosynthetic protein adenosine-3 | 2 |
| 18680275 | 10.1021/jm8003366 | R2 | 1 |
| 18680275 | 10.1021/jm8003366 | Reduced folate transporter | 1 |
| 18680275 | 10.1021/jm8003366 | Folate receptor alpha | 1 |
| 18680275 | 10.1021/jm8003366 | Folate receptor beta | 1 |
| 24111942 | 10.1021/jm401139z | ADMET | 1 |
| 24111942 | 10.1021/jm401139z | R2 | 1 |
| 24256410 | 10.1021/jm401328u | R2 | 1 |
| 24256410 | 10.1021/jm401328u | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine