Compound Detail
CHEMBL387614
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O=C(O)COc1c(C(=O)O)sc(-c2cccc(NCC3CCN(C(=O)Nc4ccccc4Cl)CC3)c2)c1Br
Basic Information
| ChEMBL ID | CHEMBL387614 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KREWQXMKBWYIBM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
622.9
MW (Da)
6.35
ALogP
6
HBA
4
HBD
128.2
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | Ki | 8.22 | 8.22 | 6.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 4.0 | nM | 8.4 | Inhibition of human recombinant PTP1B | 17705360 |
| Tyrosine-protein phosphatase non-receptor type 2 | Ki | = | 6.0 | nM | 8.22 | Inhibition of human recombinant TCPTP | 17705360 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17705360 | 10.1021/jm0702478 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 17705360 | 10.1021/jm0702478 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine