Compound Detail
CHEMBL125558
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CCS(=O)(=O)C[C@@H]1CN(c2cccc(Cl)c2)C(=O)CN1Cc1cncn1Cc1ccc(C#N)cc1
Basic Information
| ChEMBL ID | CHEMBL125558 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FTAHDFVHYRVMMM-DEOSSOPVSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
512.0
MW (Da)
3.11
ALogP
7
HBA
0
HBD
99.3
PSA (Ų)
0.46
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 9.74 | 9.74 | 0.2 | 1 |
| MCF7 CHEMBL387 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Rat1 CHEMBL614630 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein farnesyltransferase | IC50 | = | 0.18 | nM | 9.74 | Inhibition of [3H]FPP incorporation into recombinant human K-Ras by Farnesyltran... | 10508426 |
| MCF7 | IC50 | = | 5.0 | nM | 8.3 | Concentration required to inhibit growth of human tumor MCF-7 cells line on poly... | 10508426 |
| Rat1 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of anchorage independent growth of H-ras-transformed RAT1 cells on po... | 10508426 |
| DLD-1 | IC50 | = | 1500.0 | nM | 5.82 | Concentration required to inhibit growth of human tumor DLD1 cell line on poly(H... | 10508426 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10508426 | 10.1021/jm990254z | Rat1 | 4 |
| 10508426 | 10.1021/jm990254z | Mus musculus | 3 |
| 10508426 | 10.1021/jm990254z | Protein farnesyltransferase | 1 |
| 10508426 | 10.1021/jm990254z | Geranylgeranyl transferase type I | 1 |
| 10508426 | 10.1021/jm990254z | MCF7 | 1 |
| 10508426 | 10.1021/jm990254z | DLD-1 | 1 |
Data from ChEMBL 36 via Core Engine