Compound Detail
CHEMBL3717532
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N[C@@H]1CCN(c2ccc(-c3nc4nccc(C(=O)N[C@H]5CCCNC5)c4[nH]3)s2)C1
Basic Information
| ChEMBL ID | CHEMBL3717532 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JSPGQWRSNRCAMR-OLZOCXBDSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
411.5
MW (Da)
1.71
ALogP
7
HBA
4
HBD
112.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lymphokine-activated killer T-cell-originated protein kinase CHEMBL4896 | IC50 | 7.2 | 7.2 | 63.0 | 1 |
| T47D CHEMBL614361 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| HT1197 CHEMBL614836 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lymphokine-activated killer T-cell-originated protein kinase | IC50 | = | 63.0 | nM | 7.2 | Inhibition of N-terminal GST-tagged full-length human PBK (1 to 322 residues) us... | - |
| T47D | IC50 | = | 2500.0 | nM | 5.6 | Antiproliferative activity against human T47D cells assessed as reduction in cel... | - |
| NON-PROTEIN TARGET | IC50 | = | 3300.0 | nM | 5.48 | Antiproliferative activity against human BT549 cells assessed as reduction in ce... | - |
| HT1197 | IC50 | = | 23000.0 | nM | 4.64 | Antiproliferative activity against human HT1197 cells assessed as reduction in c... | - |
Data from ChEMBL 36 via Core Engine