Compound Detail
CHEMBL132142
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Nc1nc(N)c2cc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)c4ccccc34)cnc2n1
Basic Information
| ChEMBL ID | CHEMBL132142 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZWIUDBCRBSGGNP-UHFFFAOYSA-N |
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
489.5
MW (Da)
2.00
ALogP
9
HBA
6
HBD
206.4
PSA (Ų)
0.20
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.85
Ki 2 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| CCRF S-180 CHEMBL614027 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
| L1210 CHEMBL386 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
| L1210 CHEMBL386 | Ki | 5.82 | 5.82 | 1520.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 1.4 | nM | 8.85 | Tested for the ability to inhibit growth in vitro against HL60 | 8277497 |
| CCRF S-180 | IC50 | = | 3.9 | nM | 8.41 | Tested for the ability to inhibit growth in vitro against S180 | 8277497 |
| L1210 | IC50 | = | 4.2 | nM | 8.38 | Tested for the ability to inhibit growth in vitro against L1210 | 8277497 |
| L1210 | Ki | = | 1520.0 | nM | 5.82 | Tested for transport into L1210 cells measured as cell influx | 8277497 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8277497 | 10.1021/jm00078a004 | Dihydrofolate reductase | 4 |
| 8277497 | 10.1021/jm00078a004 | L1210 | 2 |
| 8277497 | 10.1021/jm00078a004 | ADMET | 2 |
| 8277497 | 10.1021/jm00078a004 | HL-60 | 1 |
| 8277497 | 10.1021/jm00078a004 | CCRF S-180 | 1 |
Data from ChEMBL 36 via Core Engine