Compound Detail
CHEMBL3764920
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O=c1[nH]nc2c3c(cccc13)N[C@H](c1ccc(CN3CCC3)cc1)[C@H]2c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL3764920 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMTZOWPWZLHANK-ISKFKSNPSA-N |
3
Targets
3
Activities
2
Assay Types
5
PK Parameters
5
Publications
0
Known Names
Molecular Properties
426.5
MW (Da)
4.57
ALogP
4
HBA
2
HBD
61.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.2
IC50 1 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| PARP 1, 2 and 3 CHEMBL3390820 | EC50 | 8.2 | 8.2 | 6.3 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 6.41 | 6.41 | 389.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 914.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 26.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 295.43 | nM | Rattus norvegicus |
| F | 14.0 | % | Rattus norvegicus |
| T1/2 | 2.29 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 1.1 | nM | 8.96 | Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate s... | 26652717 |
| PARP 1, 2 and 3 | EC50 | = | 6.3 | nM | 8.2 | Inhibition of PARP in human LoVo cells assessed as inhibition of poly(ADP)-ribos... | 26652717 |
| NON-PROTEIN TARGET | EC50 | = | 389.0 | nM | 6.41 | Cytotoxicity against BRCA2-deficient human Capan1 cells | 26652717 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26652717 | 10.1021/acs.jmedchem.5b01498 | Rattus norvegicus | 6 |
| 26652717 | 10.1021/acs.jmedchem.5b01498 | PARP 1, 2 and 3 | 1 |
| 26652717 | 10.1021/acs.jmedchem.5b01498 | LoVo | 1 |
| 26652717 | 10.1021/acs.jmedchem.5b01498 | NON-PROTEIN TARGET | 1 |
| 26652717 | 10.1021/acs.jmedchem.5b01498 | Poly [ADP-ribose] polymerase 1 | 1 |
Data from ChEMBL 36 via Core Engine