Compound Detail
CHEMBL134110
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
Nc1nc(N)c2cc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)c4c3CCCC4)cnc2n1
Basic Information
| ChEMBL ID | CHEMBL134110 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NUNLGRUYHXNVGH-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
493.5
MW (Da)
1.73
ALogP
9
HBA
6
HBD
206.4
PSA (Ų)
0.25
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.8
Ki 2 meas. best 10.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL4564 | Ki | 10.88 | 10.88 | 0.0 | 1 |
| L1210 CHEMBL386 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| CCRF S-180 CHEMBL614027 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| L1210 CHEMBL386 | Ki | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 0.0131 | nM | 10.88 | Inhibitory activity of Dihydrofolate reductase in L1210 cells | 8277497 |
| L1210 | IC50 | = | 16.0 | nM | 7.8 | Tested for the ability to inhibit growth in vitro against L1210 | 8277497 |
| HL-60 | IC50 | = | 17.0 | nM | 7.77 | Tested for the ability to inhibit growth in vitro against HL60 | 8277497 |
| CCRF S-180 | IC50 | = | 33.0 | nM | 7.48 | Tested for the ability to inhibit growth in vitro against S180 | 8277497 |
| L1210 | Ki | = | 600.0 | nM | 6.22 | Tested for transport into L1210 cells measured as cell influx | 8277497 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8277497 | 10.1021/jm00078a004 | L1210 | 2 |
| 8277497 | 10.1021/jm00078a004 | ADMET | 2 |
| 8277497 | 10.1021/jm00078a004 | Dihydrofolate reductase | 1 |
| 8277497 | 10.1021/jm00078a004 | HL-60 | 1 |
| 8277497 | 10.1021/jm00078a004 | CCRF S-180 | 1 |
Data from ChEMBL 36 via Core Engine