Compound Detail
CHEMBL114987
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C#CCN(Cc1cnc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL114987 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMGMVJDUIACEOB-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
478.5
MW (Da)
1.00
ALogP
9
HBA
5
HBD
191.9
PSA (Ų)
0.26
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 9.14 | 9.14 | 0.7 | 1 |
| L1210 CHEMBL386 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| CCRF S-180 CHEMBL614027 | IC50 | 8.63 | 8.63 | 2.4 | 1 |
| Thymidylate synthase CHEMBL1952 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 0.721 | nM | 9.14 | The compound was tested for its growth inhibitory activity against HL60 cells. | 1732551 |
| L1210 | IC50 | = | 1.5 | nM | 8.82 | The compound was tested for its growth inhibitory activity against L1210 cells | 1732551 |
| CCRF S-180 | IC50 | = | 2.35 | nM | 8.63 | The compound was tested for its growth inhibitory activity against S180 cells. | 1732551 |
| Thymidylate synthase | IC50 | = | 90.0 | nM | 7.05 | The compound was tested for its inhibitory activity against thymidylate synthase... | 1732551 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1732551 | 10.1021/jm00080a019 | Thymidylate synthase | 1 |
| 1732551 | 10.1021/jm00080a019 | L1210 | 1 |
| 1732551 | 10.1021/jm00080a019 | HL-60 | 1 |
| 1732551 | 10.1021/jm00080a019 | CCRF S-180 | 1 |
Data from ChEMBL 36 via Core Engine