Compound Detail
CHEMBL5566472
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Basic Information
| ChEMBL ID | CHEMBL5566472 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZAEYDSHIXXLWTJ-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
452.9
MW (Da)
5.09
ALogP
7
HBA
1
HBD
86.2
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA polymerase theta CHEMBL6025 | IC50 | 8.62 | 8.62 | 2.4 | 2 |
| SW48 CHEMBL614055 | IC50 | 4.87 | 4.87 | 13400.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.33 | 4.33 | 46300.0 | 1 |
| MDA-MB-436 CHEMBL4296465 | IC50 | 4.23 | 4.23 | 59400.0 | 1 |
| HCC1937 CHEMBL1075458 | IC50 | 4.21 | 4.21 | 61900.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 4.04 | 4.04 | 92100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA polymerase theta | IC50 | = | 2.4 | nM | 8.62 | Inhibition of human DNA polymerase theta (67 to 970 residues) ATPase activity ex... | 38375763 |
| DNA polymerase theta | IC50 | = | 2.4 | nM | 8.62 | Inhibition of DNA polymerase theta (unknown origin) ATPase activity incubated fo... | 38375763 |
| SW48 | IC50 | = | 13400.0 | nM | 4.87 | Antiproliferative activity against BRCA2-deficient human SW48 cells assessed as ... | 38375763 |
| HCT-116 | IC50 | = | 46300.0 | nM | 4.33 | Antiproliferative activity against BRCA2-deficient human HCT-116 cells assessed ... | 38375763 |
| MDA-MB-436 | IC50 | = | 59400.0 | nM | 4.23 | Antiproliferative activity against BRCA1-deficient human MDA-MB-436 cells assess... | 38375763 |
| HCC1937 | IC50 | = | 61900.0 | nM | 4.21 | Antiproliferative activity against BRCA1-deficient human HCC1937 cells assessed ... | 38375763 |
| SK-OV-3 | IC50 | = | 92100.0 | nM | 4.04 | Antiproliferative activity against BRCA-proficient human SK-OV-3 cells assessed ... | 38375763 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38375763 | 10.1021/acs.jmedchem.3c02096 | DNA polymerase theta | 3 |
| 38375763 | 10.1021/acs.jmedchem.3c02096 | Poly [ADP-ribose] polymerase 1 | 2 |
| 38375763 | 10.1021/acs.jmedchem.3c02096 | HCC1937 | 1 |
| 38375763 | 10.1021/acs.jmedchem.3c02096 | MDA-MB-436 | 1 |
| 38375763 | 10.1021/acs.jmedchem.3c02096 | HCT-116 | 1 |
| 38375763 | 10.1021/acs.jmedchem.3c02096 | SW48 | 1 |
| 38375763 | 10.1021/acs.jmedchem.3c02096 | SK-OV-3 | 1 |
| 38375763 | 10.1021/acs.jmedchem.3c02096 | MCF-10A | 1 |
Data from ChEMBL 36 via Core Engine