Compound Detail
CHEMBL449451
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Basic Information
| ChEMBL ID | CHEMBL449451 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OASPDDCTXCUYQB-LZYBPNLTSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
261.2
MW (Da)
3.02
ALogP
4
HBA
2
HBD
62.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.44
IC50 2 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.44 | 5.44 | 3660.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 5.23 | 5.23 | 5940.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.16 | 5.16 | 6930.0 | 1 |
| Solute carrier family 2, facilitated glucose transporter member 1 CHEMBL2535 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 4.99 | 4.99 | 10190.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.85 | 4.85 | 14100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 3660.0 | nM | 5.44 | Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... | 23018095 |
| Carbonic anhydrase 12 | Ki | = | 5940.0 | nM | 5.23 | Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins b... | 23018095 |
| Carbonic anhydrase 1 | Ki | = | 6930.0 | nM | 5.16 | Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by... | 23018095 |
| Solute carrier family 2, facilitated glucose transporter member 1 | IC50 | = | 8500.0 | nM | 5.07 | Inhibition of GLUT1 in human H1299 cells assessed as inhibition of 2-deoxy-D-[3H... | 24200808 |
| Carbonic anhydrase 9 | Ki | = | 10190.0 | nM | 4.99 | Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by... | 23018095 |
| NON-PROTEIN TARGET | IC50 | = | 14100.0 | nM | 4.85 | Cytotoxicity against human H1299 cells assessed as growth inhibition after 48 hr... | 24200808 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19128016 | 10.1021/jm801458t | Estrogen receptor | 1 |
| 19128016 | 10.1021/jm801458t | Estrogen receptor beta | 1 |
| 19128016 | 10.1021/jm801458t | Unchecked | 1 |
| 23018095 | 10.1016/j.bmc.2012.08.057 | Carbonic anhydrase 12 | 1 |
| 23018095 | 10.1016/j.bmc.2012.08.057 | Carbonic anhydrase 9 | 1 |
| 23018095 | 10.1016/j.bmc.2012.08.057 | Carbonic anhydrase 2 | 1 |
| 23018095 | 10.1016/j.bmc.2012.08.057 | Carbonic anhydrase 1 | 1 |
| 24200808 | 10.1016/j.bmcl.2013.09.037 | NON-PROTEIN TARGET | 1 |
| 24200808 | 10.1016/j.bmcl.2013.09.037 | Solute carrier family 2, facilitated glucose transporter member 1 | 1 |
Data from ChEMBL 36 via Core Engine