Compound Detail
CHEMBL5396891
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NC(=O)c1cccc2[nH]c(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(Br)o5)CC4)cc3)nc12
Basic Information
| ChEMBL ID | CHEMBL5396891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LVFSRLVHTBFDKJ-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
522.4
MW (Da)
3.28
ALogP
5
HBA
2
HBD
125.5
PSA (Ų)
0.43
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 10.64 | 10.64 | 0.0 | 1 |
| MDA-MB-436 CHEMBL4296465 | IC50 | 4.36 | 4.36 | 43560.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 0.023 | nM | 10.64 | Inhibition of PARP1 (unknown origin) | 36989813 |
| MDA-MB-436 | IC50 | = | 43560.0 | nM | 4.36 | Antiproliferative activity against human MDA-MB-436 cells assessed as reduction ... | 38838546 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36989813 | 10.1016/j.ejmech.2023.115300 | Poly [ADP-ribose] polymerase 1 | 1 |
| 38838546 | 10.1016/j.ejmech.2024.116535 | MDA-MB-436 | 1 |
| 38838546 | 10.1016/j.ejmech.2024.116535 | Poly [ADP-ribose] polymerase 1 | 1 |
Data from ChEMBL 36 via Core Engine