Compound Detail
CHEMBL337051
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Cc1c(CN(C)c2ccc(C(=O)NC(CCC(=O)O)C(=O)O)c3ccccc23)cnc2nc(N)nc(N)c12
Basic Information
| ChEMBL ID | CHEMBL337051 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FUEOTVYXJAUQJI-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
517.5
MW (Da)
2.34
ALogP
9
HBA
5
HBD
197.7
PSA (Ų)
0.22
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.25
Ki 2 meas. best 6.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 9.25 | 9.25 | 0.6 | 1 |
| L1210 CHEMBL386 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| CCRF S-180 CHEMBL614027 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| L1210 CHEMBL386 | Ki | 6.18 | 6.18 | 660.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 0.56 | nM | 9.25 | Tested for the ability to inhibit growth in vitro against HL60 | 8277497 |
| L1210 | IC50 | = | 2.4 | nM | 8.62 | Tested for the ability to inhibit growth in vitro against L1210 | 8277497 |
| CCRF S-180 | IC50 | = | 2.6 | nM | 8.59 | Tested for the ability to inhibit growth in vitro against S180 | 8277497 |
| L1210 | Ki | = | 660.0 | nM | 6.18 | Tested for transport into L1210 cells measured as cell influx | 8277497 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8277497 | 10.1021/jm00078a004 | Mus musculus | 12 |
| 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