Compound Detail
CHEMBL5174780
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Cc1ccc(NC(=O)c2ccc(NC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL5174780 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBOOUBWKFXDCRA-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
618.7
MW (Da)
5.20
ALogP
5
HBA
3
HBD
127.5
PSA (Ų)
0.24
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 9.31 | 9.31 | 0.5 | 1 |
| Poly [ADP-ribose] polymerase tankyrase-2 CHEMBL6154 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Poly [ADP-ribose] polymerase tankyrase-1 CHEMBL6164 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.17 | 6.17 | 680.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 0.49 | nM | 9.31 | Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate incub... | 35504210 |
| Poly [ADP-ribose] polymerase tankyrase-2 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of TNKS2 (unknown origin) using biotin-NAD+ as substrate incubated fo... | 35504210 |
| Poly [ADP-ribose] polymerase tankyrase-1 | IC50 | = | 39.0 | nM | 7.41 | Inhibition of TNKS1 (unknown origin) using biotin-NAD+ as substrate incubated fo... | 35504210 |
| MDA-MB-468 | IC50 | = | 40.0 | nM | 7.4 | Antiproliferative activity against human MDA-MB-468 cells assessed as inhibition... | 35504210 |
| MDA-MB-231 | IC50 | = | 680.0 | nM | 6.17 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 35504210 |
| HCT-116 | IC50 | = | 700.0 | nM | 6.16 | Antiproliferative activity against human HCT-116 cells assessed as inhibition of... | 35504210 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35504210 | 10.1016/j.ejmech.2022.114417 | Poly [ADP-ribose] polymerase 1 | 2 |
| 35504210 | 10.1016/j.ejmech.2022.114417 | Poly [ADP-ribose] polymerase tankyrase-1 | 2 |
| 35504210 | 10.1016/j.ejmech.2022.114417 | Poly [ADP-ribose] polymerase tankyrase-2 | 2 |
| 35504210 | 10.1016/j.ejmech.2022.114417 | MDA-MB-231 | 1 |
| 35504210 | 10.1016/j.ejmech.2022.114417 | HCT-116 | 1 |
| 35504210 | 10.1016/j.ejmech.2022.114417 | MDA-MB-468 | 1 |
| 35504210 | 10.1016/j.ejmech.2022.114417 | AML12 | 1 |
Data from ChEMBL 36 via Core Engine