Compound Detail
CHEMBL5412066
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Cn1ncc2c(NC(P(=O)(O)O)P(=O)(O)O)nc(-c3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3)nc21
Basic Information
| ChEMBL ID | CHEMBL5412066 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUZPMXBCFREYEO-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
6
PK Parameters
14
Publications
0
Known Names
Molecular Properties
586.4
MW (Da)
3.35
ALogP
8
HBA
6
HBD
199.8
PSA (Ų)
0.17
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.16
IC50 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Geranylgeranyl pyrophosphate synthase CHEMBL4769 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| RPMI-8226 CHEMBL614882 | EC50 | 7.16 | 7.16 | 70.0 | 1 |
| HCT-116 CHEMBL394 | EC50 | 6.24 | 6.24 | 580.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | EC50 | 6.1 | 6.1 | 790.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 254260.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 156124.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.2 | mL.min-1.kg-1 | Rattus norvegicus |
| MRT | 4.68 | hr | Rattus norvegicus |
| T1/2 | 3.84 | hr | Rattus norvegicus |
| Vd | 0.055 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Geranylgeranyl pyrophosphate synthase | IC50 | = | 12.0 | nM | 7.92 | Inhibition of N-terminal His6 tagged human GGPPS expressed in Escherichia coli B... | 37982711 |
| RPMI-8226 | EC50 | = | 70.0 | nM | 7.16 | Antiproliferative activity against human RPMI-8226 cells assessed as inhibition ... | 37982711 |
| HCT-116 | EC50 | = | 580.0 | nM | 6.24 | Antiproliferative activity against human HCT-116 cells assessed as inhibition of... | 37982711 |
| MIA PaCa-2 | EC50 | = | 790.0 | nM | 6.1 | Antiproliferative activity against human MIA PaCa-2 cells assessed as inhibition... | 37982711 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37982711 | 10.1021/acs.jmedchem.3c01271 | ADMET | 40 |
| 37982711 | 10.1021/acs.jmedchem.3c01271 | HCT-116 | 10 |
| 37982711 | 10.1021/acs.jmedchem.3c01271 | MIA PaCa-2 | 9 |
| 37982711 | 10.1021/acs.jmedchem.3c01271 | Unchecked | 5 |
| 37982711 | 10.1021/acs.jmedchem.3c01271 | RPMI-8226 | 4 |
| 37982711 | 10.1021/acs.jmedchem.3c01271 | IMR-90 | 2 |
| 37982711 | 10.1021/acs.jmedchem.3c01271 | Ras-related protein Rap-1A | 2 |
| 37982711 | 10.1021/acs.jmedchem.3c01271 | Geranylgeranyl pyrophosphate synthase | 1 |
| 37982711 | 10.1021/acs.jmedchem.3c01271 | Farnesyl pyrophosphate synthase | 1 |
| 37982711 | 10.1021/acs.jmedchem.3c01271 | JJN-3 | 1 |
| 37982711 | 10.1021/acs.jmedchem.3c01271 | KMS-12-PE | 1 |
| 37982711 | 10.1021/acs.jmedchem.3c01271 | Cytochrome P450 3A4 | 1 |
| 37982711 | 10.1021/acs.jmedchem.3c01271 | Cytochrome P450 2C9 | 1 |
| 37982711 | 10.1021/acs.jmedchem.3c01271 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine