Compound Detail
CHEMBL125648
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Basic Information
| ChEMBL ID | CHEMBL125648 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRDCKLXYBSFBNW-VWLOTQADSA-N |
4
Targets
6
Activities
1
Assay Types
3
PK Parameters
13
Publications
0
Known Names
Molecular Properties
455.6
MW (Da)
4.83
ALogP
5
HBA
0
HBD
65.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 9.36 | 9.36 | 0.4 | 1 |
| Rat1 CHEMBL614630 | IC50 | 7.55 | 6.05 | 28.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Geranylgeranyl transferase type I CHEMBL2095164 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 68.34 | ng.hr.mL-1 | Canis lupus familiaris |
| Cmax | 140.0 | nM | Canis lupus familiaris |
| T1/2 | 0.6 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein farnesyltransferase | IC50 | = | 0.44 | nM | 9.36 | Inhibition of [3H]FPP incorporation into recombinant human K-Ras by Farnesyltran... | 10508426 |
| Rat1 | IC50 | = | 28.0 | nM | 7.55 | Inhibition of anchorage independent growth of H-ras-transformed RAT1 cells on po... | 10508426 |
| Unchecked | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of Cryptococcus neoformans farnesyltransferase assessed as inhibition... | 36218371 |
| Geranylgeranyl transferase type I | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of [3H]GGPP incorporation into recombinant human RhoA by Geranylgeran... | 10508426 |
| Rat1 | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of anchorage-dependent proliferation of RAT1 v-Ha-ras-transformed cel... | 11229765 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10508426 | 10.1021/jm990254z | Rat1 | 4 |
| 11229765 | 10.1016/s0960-894x(00)00710-1 | Rat1 | 2 |
| 11229765 | 10.1016/s0960-894x(00)00710-1 | Canis familiaris | 2 |
| 11229765 | 10.1016/s0960-894x(00)00710-1 | Protein farnesyltransferase | 1 |
| 11229765 | 10.1016/s0960-894x(00)00710-1 | Rattus norvegicus | 1 |
| 11229765 | 10.1016/s0960-894x(00)00710-1 | No relevant target | 1 |
| 11229765 | 10.1016/s0960-894x(00)00710-1 | ADMET | 1 |
| 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 |
| 36218371 | 10.1021/acs.jmedchem.2c00902 | Unchecked | 1 |
| 36218371 | 10.1021/acs.jmedchem.2c00902 | Cryptococcus neoformans | 1 |
Data from ChEMBL 36 via Core Engine