Compound Detail
CHEMBL5556723
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COc1ccc(F)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC2CC3(CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C2)s1
Basic Information
| ChEMBL ID | CHEMBL5556723 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTWLDWAFEKZNCC-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
763.8
MW (Da)
6.74
ALogP
10
HBA
2
HBD
152.3
PSA (Ų)
0.16
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 8.33 | 8.33 | 4.7 | 1 |
| DNA polymerase theta CHEMBL6025 | IC50 | 7.14 | 7.14 | 71.9 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
| MDA-MB-436 CHEMBL4296465 | IC50 | 5.04 | 5.04 | 9100.0 | 1 |
| HCC1937 CHEMBL1075458 | IC50 | 4.24 | 4.24 | 57800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 4.7 | nM | 8.33 | Inhibition of human PARP1 incubated for 90 mins by colorimetric assay | 38375763 |
| DNA polymerase theta | IC50 | = | 71.9 | nM | 7.14 | Inhibition of DNA polymerase theta (unknown origin) ATPase activity incubated fo... | 38375763 |
| HCT-116 | IC50 | = | 8400.0 | nM | 5.08 | Antiproliferative activity against BRCA2-deficient human HCT-116 cells assessed ... | 38375763 |
| MDA-MB-436 | IC50 | = | 9100.0 | nM | 5.04 | Antiproliferative activity against BRCA1-deficient human MDA-MB-436 cells assess... | 38375763 |
| HCC1937 | IC50 | = | 57800.0 | nM | 4.24 | Antiproliferative activity against BRCA1-deficient human HCC1937 cells assessed ... | 38375763 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38375763 | 10.1021/acs.jmedchem.3c02096 | Poly [ADP-ribose] polymerase 1 | 2 |
| 38375763 | 10.1021/acs.jmedchem.3c02096 | DNA polymerase theta | 1 |
| 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