Compound Detail
CHEMBL341401
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Cc1c(CNc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)c3ccccc23)cnc2nc(N)nc(N)c12
Basic Information
| ChEMBL ID | CHEMBL341401 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VOXNCVSPECDEHH-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
503.5
MW (Da)
2.31
ALogP
9
HBA
6
HBD
206.4
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.13
Ki 2 meas. best 5.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 9.13 | 9.13 | 0.7 | 1 |
| CCRF S-180 CHEMBL614027 | IC50 | 8.42 | 8.42 | 3.8 | 1 |
| L1210 CHEMBL386 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
| L1210 CHEMBL386 | Ki | 5.88 | 5.88 | 1310.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.16 | 4.16 | 69000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 0.74 | nM | 9.13 | Tested for the ability to inhibit growth in vitro against HL60 | 8277497 |
| CCRF S-180 | IC50 | = | 3.8 | nM | 8.42 | Tested for the ability to inhibit growth in vitro against S180 | 8277497 |
| L1210 | IC50 | = | 3.9 | nM | 8.41 | Tested for the ability to inhibit growth in vitro against L1210 | 8277497 |
| L1210 | Ki | = | 1310.0 | nM | 5.88 | Tested for transport into L1210 cells measured as cell influx | 8277497 |
| ADMET | IC50 | = | 69000.0 | nM | 4.16 | Percent inhibition of Folyl-polyglutamate synthase from CCRF-CEM cells | 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