Compound Detail
CHEMBL4521985
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Basic Information
| ChEMBL ID | CHEMBL4521985 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZOLUQIAJRPDPW-QGMBQPNBSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
351.4
MW (Da)
2.49
ALogP
4
HBA
2
HBD
67.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 7.1 | 7.1 | 79.0 | 3 |
| MDA-MB-436 CHEMBL4296465 | IC50 | 6.13 | 5.715 | 736.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 79.0 | nM | 7.1 | Inhibition of PARP1 (unknown origin) | 30684797 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 79.0 | nM | 7.1 | Inhibition of human recombinant PARP1 incubated for 60 mins by PARP assay kit me... | 33650861 |
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 79.0 | nM | 7.1 | Inhibition of human N-terminal His6-tagged PARP1 CD (662 to 1011 residues) expre... | 36989813 |
| MDA-MB-436 | IC50 | = | 736.0 | nM | 6.13 | Antiproliferative activity against human MDA-MB-436 cells | 30684797 |
| MDA-MB-436 | IC50 | = | 5000.0 | nM | 5.3 | Anticancer activity against human MDA-MB-436 cells assessed as cell growth inhib... | 33650861 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30684797 | 10.1016/j.ejmech.2019.01.024 | MDA-MB-436 | 1 |
| 30684797 | 10.1016/j.ejmech.2019.01.024 | Poly [ADP-ribose] polymerase 1 | 1 |
| 33650861 | 10.1021/acs.jmedchem.0c01180 | Poly [ADP-ribose] polymerase 1 | 1 |
| 33650861 | 10.1021/acs.jmedchem.0c01180 | MDA-MB-436 | 1 |
| 36989813 | 10.1016/j.ejmech.2023.115300 | Poly [ADP-ribose] polymerase 1 | 1 |
Data from ChEMBL 36 via Core Engine