Compound Detail
CHEMBL213072
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Basic Information
| ChEMBL ID | CHEMBL213072 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWMIPWLLAVVHDH-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
304.4
MW (Da)
2.56
ALogP
4
HBA
1
HBD
65.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.42
IC50 1 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 6.42 | 6.42 | 380.0 | 1 |
| Retinoic acid receptor RXR-alpha CHEMBL2061 | EC50 | 5.06 | 5.06 | 8660.0 | 1 |
| Tyrosyl-DNA phosphodiesterase 1 CHEMBL1075138 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | EC50 | = | 380.0 | nM | 6.42 | Trypanocidal activity against Trypanosoma brucei brucei 427 bloodstream forms in... | 18824603 |
| Retinoic acid receptor RXR-alpha | EC50 | = | 8660.0 | nM | 5.06 | Activation of human RXRalpha activity expressed in COS1 cells after 12 hrs by RX... | 23472886 |
| Tyrosyl-DNA phosphodiesterase 1 | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of recombinant Tdp1 (unknown origin) using 5'-[32P]-labeled single-st... | 23259865 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23472886 | 10.1021/jm400026k | Retinoic acid receptor RXR-alpha | 3 |
| 23472886 | 10.1021/jm400026k | Vitamin D3 receptor | 2 |
| 17696418 | 10.1021/jm070361q | SF-539 | 1 |
| 23472886 | 10.1021/jm400026k | COS-1 | 1 |
| 23259865 | 10.1021/jm3014458 | DNA topoisomerase 1 | 1 |
| 18824603 | 10.1128/aac.00650-07 | Trypanosoma brucei brucei | 1 |
| 17696418 | 10.1021/jm070361q | MDA-MB-435 | 1 |
| 17696418 | 10.1021/jm070361q | DU-145 | 1 |
| 17696418 | 10.1021/jm070361q | SN12C | 1 |
| 17696418 | 10.1021/jm070361q | OVCAR-3 | 1 |
| 17696418 | 10.1021/jm070361q | UACC-62 | 1 |
| 16913702 | 10.1021/jm060046o | DU-145 | 1 |
| 17696418 | 10.1021/jm070361q | HCT-116 | 1 |
| 17696418 | 10.1021/jm070361q | HOP-62 | 1 |
| 16913702 | 10.1021/jm060046o | HOP-62 | 1 |
| 16913702 | 10.1021/jm060046o | HCT-116 | 1 |
| 16913702 | 10.1021/jm060046o | SF-539 | 1 |
| 16913702 | 10.1021/jm060046o | OVCAR-3 | 1 |
| 16913702 | 10.1021/jm060046o | UACC-62 | 1 |
| 16913702 | 10.1021/jm060046o | SN12C | 1 |
Data from ChEMBL 36 via Core Engine