Compound Detail
CHEMBL157559
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Cc1c(CCc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)c3ccccc23)cnc2nc(N)nc(N)c12
Basic Information
| ChEMBL ID | CHEMBL157559 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYOWZQLYSQNNHJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
502.5
MW (Da)
2.48
ALogP
8
HBA
5
HBD
194.4
PSA (Ų)
0.23
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 8.06 | 8.06 | 8.8 | 1 |
| HL-60 CHEMBL383 | IC50 | 8.03 | 8.03 | 9.4 | 1 |
| CCRF S-180 CHEMBL614027 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 8.8 | nM | 8.06 | In vitro cell growth inhibitory activity against L1210 cell line | 8558535 |
| HL-60 | IC50 | = | 9.4 | nM | 8.03 | In vitro cell growth inhibitory activity against HL60 cell line | 8558535 |
| CCRF S-180 | IC50 | = | 29.0 | nM | 7.54 | In vitro cell growth inhibitory activity against S180 cell line | 8558535 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8558535 | 10.1021/jm9506940 | L1210 | 1 |
| 8558535 | 10.1021/jm9506940 | CCRF S-180 | 1 |
| 8558535 | 10.1021/jm9506940 | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine