Compound Detail
CHEMBL224622
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Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)N2C=O
Basic Information
| ChEMBL ID | CHEMBL224622 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVIAGPKUTFNRDU-ZGTCLIOFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
473.4
MW (Da)
-0.73
ALogP
9
HBA
7
HBD
219.8
PSA (Ų)
0.21
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MOLT-4 CHEMBL614177 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MOLT-4 | IC50 | = | 3500.0 | nM | 5.46 | Compound was evaluated for inhibition of MTX influx into MOLT-4 cells | 1895294 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1895294 | 10.1021/jm00113a011 | MOLT-4 | 1 |
Data from ChEMBL 36 via Core Engine