Compound Detail
CHEMBL5558410
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COc1ccc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OCC2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)s1
Basic Information
| ChEMBL ID | CHEMBL5558410 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWTOWBOMDHKCDB-UHFFFAOYSA-N |
14
Targets
15
Activities
1
Assay Types
16
PK Parameters
18
Publications
0
Known Names
Molecular Properties
754.2
MW (Da)
6.72
ALogP
10
HBA
2
HBD
152.3
PSA (Ų)
0.16
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 15 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 8.27 | 8.27 | 5.4 | 1 |
| DNA polymerase theta CHEMBL6025 | IC50 | 7.34 | 7.2 | 45.6 | 2 |
| Protein mono-ADP-ribosyltransferase PARP3 CHEMBL5083 | IC50 | 7.29 | 7.29 | 51.2 | 1 |
| Poly [ADP-ribose] polymerase tankyrase-2 CHEMBL6154 | IC50 | 6.81 | 6.81 | 156.0 | 1 |
| Protein mono-ADP-ribosyltransferase TIPARP CHEMBL2380188 | IC50 | 6.71 | 6.71 | 194.0 | 1 |
| Poly [ADP-ribose] polymerase tankyrase-1 CHEMBL6164 | IC50 | 6.69 | 6.69 | 206.0 | 1 |
| Protein mono-ADP-ribosyltransferase PARP10 CHEMBL2429708 | IC50 | 5.96 | 5.96 | 1103.0 | 1 |
| MDA-MB-436 CHEMBL4296465 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| SW48 CHEMBL614055 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| Protein mono-ADP-ribosyltransferase PARP8 CHEMBL3091262 | IC50 | 5.53 | 5.53 | 2934.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.05 | 5.05 | 8900.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 4.72 | 4.72 | 18900.0 | 1 |
| HCC1937 CHEMBL1075458 | IC50 | 4.68 | 4.68 | 20900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 723.8 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 738.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 681.02 | mL.min-1.kg-1 | Homo sapiens |
| CL | 802.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1069.93 | mL.min-1.kg-1 | Mus musculus |
| CL | 22.67 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1.945 | ug.mL-1 | Rattus norvegicus |
| MRT | 0.6 | hr | Rattus norvegicus |
| T1/2 | 0.03917 | hr | Homo sapiens |
| T1/2 | 0.05183 | hr | Rattus norvegicus |
| T1/2 | 0.085 | hr | Mus musculus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
| T1/2 | 38.5 | hr | Rattus norvegicus |
| T1/2 | 38.5 | hr | Mus musculus |
| Tmax | 0.08 | hr | Rattus norvegicus |
| Vd | 3.973 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine