Compound Detail
CHEMBL3819449
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O.O=C(O)C(F)(F)F.O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cc5nc[nH]c5cc4nc3-c3ccccc3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL3819449 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRRPFKCJZALCLQ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL258844 |
| Active Moiety | CHEMBL258844 |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
551.6
MW (Da)
6.32
ALogP
6
HBA
2
HBD
95.5
PSA (Ų)
0.26
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.52 | 5.68 | 300.0 | 3 |
| TPC1 CHEMBL613836 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 300.0 | nM | 6.52 | Antiproliferative activity against human IGROV1 cells assessed as cell growth in... | 27316541 |
| NON-PROTEIN TARGET | IC50 | = | 3000.0 | nM | 5.52 | Antiproliferative activity against PTEN-deficient human Nim1 cells expressing BR... | 27316541 |
| NON-PROTEIN TARGET | IC50 | = | 10000.0 | nM | 5.0 | Antiproliferative activity against human K1 cells expressing BRAF V600E/PI3K E54... | 27316541 |
| TPC1 | IC50 | = | 11000.0 | nM | 4.96 | Antiproliferative activity against human TPC1 cells harboring RET/PTC-1 rearrang... | 27316541 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27316541 | 10.1016/j.bmc.2016.05.031 | RAC-alpha serine/threonine-protein kinase | 4 |
| 27316541 | 10.1016/j.bmc.2016.05.031 | NON-PROTEIN TARGET | 3 |
| 27316541 | 10.1016/j.bmc.2016.05.031 | Tyrosine-protein kinase BTK | 1 |
| 27316541 | 10.1016/j.bmc.2016.05.031 | TPC1 | 1 |
Data from ChEMBL 36 via Core Engine