Compound Detail
CHEMBL4538679
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COc1ccc(NC(=O)c2cccc(-c3nc(NC(P(=O)(O)O)P(=O)(O)O)c4ccsc4n3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL4538679 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYOCHHJBZWKCSC-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
550.4
MW (Da)
3.67
ALogP
8
HBA
6
HBD
191.2
PSA (Ų)
0.18
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.64
IC50 2 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Geranylgeranyl pyrophosphate synthase CHEMBL4769 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
| RPMI-8226 CHEMBL614882 | EC50 | 6.64 | 6.64 | 227.0 | 2 |
| Farnesyl pyrophosphate synthase CHEMBL1782 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Geranylgeranyl pyrophosphate synthase | IC50 | = | 75.0 | nM | 7.12 | Inhibition of human N-terminal His6-tagged GGPPS expressed in Escherichia coli B... | 30016091 |
| RPMI-8226 | EC50 | = | 230.0 | nM | 6.64 | Antiproliferative activity against human RPMI8226 cells after 72 hrs by MTT assa... | 30016091 |
| RPMI-8226 | EC50 | = | 227.0 | nM | 6.64 | Antiproliferative activity against human RPMI-8226 cells assessed as reduction i... | 35077178 |
| Farnesyl pyrophosphate synthase | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of human FPPS using [14C]-IPP and FPP as substrates after 10 mins by ... | 30016091 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30016091 | 10.1021/acs.jmedchem.8b00886 | Geranylgeranyl pyrophosphate synthase | 2 |
| 30016091 | 10.1021/acs.jmedchem.8b00886 | Farnesyl pyrophosphate synthase | 1 |
| 30016091 | 10.1021/acs.jmedchem.8b00886 | RPMI-8226 | 1 |
| 30016091 | 10.1021/acs.jmedchem.8b00886 | NCI/ADR-RES | 1 |
| 30016091 | 10.1021/acs.jmedchem.8b00886 | MIA PaCa-2 | 1 |
| 30016091 | 10.1021/acs.jmedchem.8b00886 | HT-1080 | 1 |
| 30016091 | 10.1021/acs.jmedchem.8b00886 | HT-29 | 1 |
| 30016091 | 10.1021/acs.jmedchem.8b00886 | HCT-116 | 1 |
| 30016091 | 10.1021/acs.jmedchem.8b00886 | T98G | 1 |
| 30016091 | 10.1021/acs.jmedchem.8b00886 | A549 | 1 |
| 35077178 | 10.1021/acs.jmedchem.1c01913 | RPMI-8226 | 1 |
Data from ChEMBL 36 via Core Engine