Compound Detail
CHEMBL4640224
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Basic Information
| ChEMBL ID | CHEMBL4640224 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SRKGDLYYDIWTBU-SOFGYWHQSA-N |
5
Targets
6
Activities
2
Assay Types
1
PK Parameters
12
Publications
0
Known Names
Molecular Properties
396.4
MW (Da)
2.86
ALogP
8
HBA
1
HBD
129.6
PSA (Ų)
0.35
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.62
Kd 1 meas. best 4.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Carbonic anhydrase 5A, mitochondrial CHEMBL4789 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | IC50 | 5.7 | 5.7 | 1990.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.07 | 5.07 | 8440.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.95 | 4.95 | 11220.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Kd | 4.54 | 4.54 | 29000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 2.8 | 10'8/M | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | IC50 | = | 24.0 | nM | 7.62 | Inhibition of human carbonic anhydrase 9 using p-nitrophenyl acetate as substrat... | 32209296 |
| Carbonic anhydrase 5A, mitochondrial | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of human carbonic anhydrase 5A using p-nitrophenyl acetate as substra... | 32209296 |
| Carbonic anhydrase 2 | IC50 | = | 1990.0 | nM | 5.7 | Inhibition of human carbonic anhydrase 2 using p-nitrophenyl acetate as substrat... | 32209296 |
| HT-29 | IC50 | = | 8440.0 | nM | 5.07 | Cytotoxicity against human HT-29 cells assessed as reduction in cell viability a... | 32209296 |
| HepG2 | IC50 | = | 11220.0 | nM | 4.95 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... | 32209296 |
| Carbonic anhydrase 9 | Kd | = | 29000.0 | nM | 4.54 | Binding affinity to human carbonic anhydrase 9 assessed as dissociation constant... | 32209296 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32209296 | 10.1016/j.bmc.2020.115424 | HT-29 | 16 |
| 32209296 | 10.1016/j.bmc.2020.115424 | HepG2 | 16 |
| 32209296 | 10.1016/j.bmc.2020.115424 | Carbonic anhydrase 9 | 4 |
| 32209296 | 10.1016/j.bmc.2020.115424 | Unchecked | 2 |
| 32209296 | 10.1016/j.bmc.2020.115424 | Carbonic anhydrase 2 | 1 |
| 32209296 | 10.1016/j.bmc.2020.115424 | Carbonic anhydrase 5A, mitochondrial | 1 |
| 32209296 | 10.1016/j.bmc.2020.115424 | Albumin | 1 |
| 32209296 | 10.1016/j.bmc.2020.115424 | HEK293 | 1 |
| 38308950 | 10.1016/j.ejmech.2024.116170 | SK-MEL | 1 |
| 38308950 | 10.1016/j.ejmech.2024.116170 | KB | 1 |
| 38308950 | 10.1016/j.ejmech.2024.116170 | BT-549 | 1 |
| 38308950 | 10.1016/j.ejmech.2024.116170 | SK-OV-3 | 1 |
Data from ChEMBL 36 via Core Engine