Compound Detail
CHEMBL4867531
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O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nc3ccc(F)cc32)C1
Basic Information
| ChEMBL ID | CHEMBL4867531 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JROYDROPQKIEGP-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
471.5
MW (Da)
3.80
ALogP
5
HBA
1
HBD
83.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 9.29 | 9.29 | 0.5 | 1 |
| HCT-116 CHEMBL394 | IC50 | 8.18 | 8.18 | 6.6 | 1 |
| HCC1937 CHEMBL1075458 | IC50 | 7.9 | 7.9 | 12.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 40.0 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 2.888 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 0.51 | nM | 9.29 | Inhibition of PARP1 (unknown origin) | 34091044 |
| HCT-116 | IC50 | = | 6.62 | nM | 8.18 | Antiproliferative activity against BRCA2-deficient human HCT116 cells assessed a... | 34091044 |
| HCC1937 | IC50 | = | 12.65 | nM | 7.9 | Antiproliferative activity against BRCA1-deficient human HCC1937 cells assessed ... | 34091044 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34091044 | 10.1016/j.bmcl.2021.128169 | HCT-116 | 2 |
| 34091044 | 10.1016/j.bmcl.2021.128169 | ADMET | 2 |
| 34091044 | 10.1016/j.bmcl.2021.128169 | Poly [ADP-ribose] polymerase 1 | 1 |
| 34091044 | 10.1016/j.bmcl.2021.128169 | HCC1937 | 1 |
| 34091044 | 10.1016/j.bmcl.2021.128169 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine