Compound Detail
CHEMBL44127
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Cc1nc(O)c2cc(CN(CC#N)c3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s3)ccc2n1
Basic Information
| ChEMBL ID | CHEMBL44127 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FPTVCEGXPUIPTK-MRXNPFEDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
483.5
MW (Da)
2.28
ALogP
9
HBA
4
HBD
176.7
PSA (Ų)
0.31
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Thymidylate synthase CHEMBL3160 | IC50 | 5.51 | 5.51 | 3080.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 200.0 | nM | 6.7 | In vitro inhibition of L1210 cell growth in culture. | 2033585 |
| Thymidylate synthase | IC50 | = | 3080.0 | nM | 5.51 | In vitro inhibition of partially purified L1210 thymidylate synthase (TS). | 2033585 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2033585 | 10.1021/jm00109a011 | Thymidylate synthase | 1 |
| 2033585 | 10.1021/jm00109a011 | L1210 | 1 |
Data from ChEMBL 36 via Core Engine