Compound Detail
CHEMBL4874038
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Cc1c(CN2CCN(C(=O)c3cc4cccc(C(N)=O)c4o3)CC2)sc2c(N3CCOCC3)nc(-c3ccc4cn[nH]c4c3)nc12
Basic Information
| ChEMBL ID | CHEMBL4874038 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRIJQLQVZRHMRU-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
636.7
MW (Da)
4.18
ALogP
10
HBA
2
HBD
146.7
PSA (Ų)
0.27
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 7.04 | 7.04 | 91.5 | 1 |
| HCC1937 CHEMBL1075458 | IC50 | 5.45 | 5.45 | 3570.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 5.42 | 5.42 | 3806.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.29 | 5.29 | 5070.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 91.47 | nM | 7.04 | Inhibition of PARP1 (unknown origin) using biotin-NAD+ as substrate incubated fo... | 33740547 |
| HCC1937 | IC50 | = | 3570.0 | nM | 5.45 | Antiproliferative activity against human BRCA-1 deficient HCC1937 cells assessed... | 33740547 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 3806.0 | nM | 5.42 | Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after ... | 33740547 |
| HCT-116 | IC50 | = | 5070.0 | nM | 5.29 | Antiproliferative activity against human BRCA-2 deficient HCT-116 cells assessed... | 33740547 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33740547 | 10.1016/j.ejmech.2021.113357 | Poly [ADP-ribose] polymerase 1 | 1 |
| 33740547 | 10.1016/j.ejmech.2021.113357 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 33740547 | 10.1016/j.ejmech.2021.113357 | HCT-116 | 1 |
| 33740547 | 10.1016/j.ejmech.2021.113357 | SW-620 | 1 |
| 33740547 | 10.1016/j.ejmech.2021.113357 | HCC1937 | 1 |
| 33740547 | 10.1016/j.ejmech.2021.113357 | MDA-MB-231 | 1 |
| 33740547 | 10.1016/j.ejmech.2021.113357 | MDA-MB-468 | 1 |
Data from ChEMBL 36 via Core Engine