Compound Detail
CHEMBL335716
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Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)c4ccccc34)cnc2n1
Basic Information
| ChEMBL ID | CHEMBL335716 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXSOQESYOFTIRJ-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
490.5
MW (Da)
1.40
ALogP
10
HBA
6
HBD
219.3
PSA (Ų)
0.20
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.34
Ki 2 meas. best 6.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 8.34 | 8.34 | 4.6 | 1 |
| CCRF S-180 CHEMBL614027 | IC50 | 8.23 | 8.23 | 5.9 | 1 |
| L1210 CHEMBL386 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| L1210 CHEMBL386 | Ki | 6.04 | 6.04 | 920.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 4.6 | nM | 8.34 | Tested for the ability to inhibit growth in vitro against HL60 | 8277497 |
| CCRF S-180 | IC50 | = | 5.9 | nM | 8.23 | Tested for the ability to inhibit growth in vitro against S180 | 8277497 |
| L1210 | IC50 | = | 6.0 | nM | 8.22 | Tested for the ability to inhibit growth in vitro against L1210 | 8277497 |
| L1210 | Ki | = | 920.0 | nM | 6.04 | 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 |
| 8277497 | 10.1021/jm00078a004 | Folylpolyglutamate synthase, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine