Compound Detail
CHEMBL3949280
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Cc1ccc(C(=O)NC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)C(=O)NC(CCCNC(=O)c2cccc(I)c2)C(N)=O)cc1Br
Basic Information
| ChEMBL ID | CHEMBL3949280 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHPPMQLWVZLSOE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
835.4
MW (Da)
4.11
ALogP
5
HBA
6
HBD
187.9
PSA (Ų)
0.08
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 9 CHEMBL6117 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 9 | IC50 | = | 270.0 | nM | 6.57 | Enzyme Kinetic Assay: PTP activity was assayed using p-nitrophenyl phosphate (pN... | - |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 3400.0 | nM | 5.47 | Enzyme Kinetic Assay: PTP activity was assayed using p-nitrophenyl phosphate (pN... | - |
Data from ChEMBL 36 via Core Engine