Compound Detail
CHEMBL92246
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C#CCN(Cc1ccc2nc(C)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL92246 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NZDIINFAPXNEAX-QHCPKHFHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
493.9
MW (Da)
3.88
ALogP
5
HBA
3
HBD
119.8
PSA (Ų)
0.37
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| L1210 CHEMBL386 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 250.0 | nM | 6.6 | In vitro inhibitory activity against thymidylate synthase from L1210 mouse leuke... | 1495009 |
| L1210 | IC50 | = | 8000.0 | nM | 5.1 | In vitro inhibition of L1210 mouse leukemia cell growth in culture | 1495009 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1495009 | 10.1021/jm00093a007 | Thymidylate synthase | 1 |
| 1495009 | 10.1021/jm00093a007 | L1210 | 1 |
Data from ChEMBL 36 via Core Engine