Compound Detail
CHEMBL29982
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CCCCN(CCC1CCCCC1)Cc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1
Basic Information
| ChEMBL ID | CHEMBL29982 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GAQHYZNOMLXSEA-PMERELPUSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
538.8
MW (Da)
7.17
ALogP
4
HBA
2
HBD
69.6
PSA (Ų)
0.25
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
EC50 3 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase CHEMBL2095178 | IC50 | 9.0 | 8.98 | 1.0 | 2 |
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 8.96 | 8.96 | 1.1 | 2 |
| Protein farnesyltransferase CHEMBL2094108 | EC50 | 7.8 | 7.8 | 16.0 | 1 |
| Protein farnesyltransferase CHEMBL2096912 | EC50 | 7.8 | 7.8 | 16.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein farnesyltransferase | IC50 | = | 1.0 | nM | 9.0 | In vitro inhibitory activity against farnesyltransferase (FTase) | 12657284 |
| Protein farnesyltransferase | IC50 | = | 1.1 | nM | 8.96 | In vitro inhibitory activity against farnesyl transferase | 12657282 |
| Protein farnesyltransferase | IC50 | = | 1.1 | nM | 8.96 | In vitro inhibitory activity against farnesyltransferase (FT) | 14592494 |
| Protein farnesyltransferase | IC50 | = | 1.1 | nM | 8.96 | Inhibition of Bovine farnesyl transferase | 15582430 |
| Protein farnesyltransferase | EC50 | = | 16.0 | nM | 7.8 | Inhibition of Ras farnesylation in Human Ha-Ras-transformed BALB/c 3T3 cells | 12657282 |
| Protein farnesyltransferase | EC50 | = | 16.0 | nM | 7.8 | In vitro effective concentration against farnesyltransferase (FT) | 14592494 |
| Protein farnesyltransferase | EC50 | = | 16.0 | nM | 7.8 | Effective concentration against H-ras processing in NIH 3T3 cells | 15582430 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12657282 | 10.1016/s0960-894x(03)00095-7 | Protein farnesyltransferase | 2 |
| 14592494 | 10.1016/j.bmcl.2003.08.058 | Protein farnesyltransferase | 2 |
| 15582430 | 10.1016/j.bmcl.2004.10.014 | Protein farnesyltransferase | 2 |
| 12657282 | 10.1016/s0960-894x(03)00095-7 | Protein farnesyl/geranylgeranyl transferase | 1 |
| 14592494 | 10.1016/j.bmcl.2003.08.058 | Protein farnesyl/geranylgeranyl transferase | 1 |
| 12657284 | 10.1016/s0960-894x(03)00096-9 | Protein farnesyltransferase | 1 |
| 15582430 | 10.1016/j.bmcl.2004.10.014 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine