Compound Detail
CHEMBL3263107
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N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(-c2c(O)c(-c3ccccc3)c[nH]c2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL3263107 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGBDKGIPGVCYBW-QHCPKHFHSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
464.5
MW (Da)
4.40
ALogP
4
HBA
5
HBD
124.0
PSA (Ų)
0.26
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RuvB-like 1 CHEMBL3259467 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| KB CHEMBL398 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RuvB-like 1 | IC50 | = | 9000.0 | nM | 5.05 | Inhibition of human recombinant his-tagged pontin expressed in Escherichia coli ... | 24767849 |
| HL-60 | IC50 | = | 9000.0 | nM | 5.05 | Antiproliferative activity against human HL60 cells after 72 hrs | 24767849 |
| KB | IC50 | = | 15000.0 | nM | 4.82 | Antiproliferative activity against human KB cells after 72 hrs | 24767849 |
| ADMET | IC50 | = | 25000.0 | nM | 4.6 | Antiproliferative activity against human EPC cells after 72 hrs | 24767849 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24767849 | 10.1016/j.bmcl.2014.04.003 | HL-60 | 36 |
| 24767849 | 10.1016/j.bmcl.2014.04.003 | RuvB-like 1 | 3 |
| 24767849 | 10.1016/j.bmcl.2014.04.003 | KB | 2 |
| 24767849 | 10.1016/j.bmcl.2014.04.003 | MCF7 | 1 |
| 24767849 | 10.1016/j.bmcl.2014.04.003 | HCT-116 | 1 |
| 24767849 | 10.1016/j.bmcl.2014.04.003 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine