Compound Detail
CHEMBL464997
DRUPANIN Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL464997 |
| Name | DRUPANIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HZKNHDLUFBYIQN-VMPITWQZSA-N |
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
232.3
MW (Da)
3.00
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 4.82 | 4.8133 | 15000.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 4.59 | 4.59 | 25600.0 | 1 |
| Aldo-keto reductase family 1 member B1 CHEMBL1900 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
| Aldo-keto reductase family 1 member B10 CHEMBL5983 | IC50 | 4.31 | 4.31 | 49000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of human recombinant AKR1C3 expressed in Escherichia coli JM109 cells... | 22506594 |
| Aldo-keto reductase family 1 member C3 | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) u... | 30836001 |
| Aldo-keto reductase family 1 member C3 | IC50 | = | 15848.93 | nM | 4.8 | Inhibition of recombinant AKR1C3 (unknown origin) assessed as reduction in S-tet... | 27563402 |
| Unchecked | IC50 | = | 25600.0 | nM | 4.59 | Modulation of HIF1 expressed in HEK293 cells assessed as luciferase activity und... | 21865046 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 38000.0 | nM | 4.42 | Inhibition of human recombinant N-terminus His6-tagged AKR1B1 expressed in Esche... | 22236472 |
| Aldo-keto reductase family 1 member B10 | IC50 | = | 49000.0 | nM | 4.31 | Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Esch... | 22236472 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21865046 | 10.1016/j.bmc.2011.07.060 | HCT-116 | 5 |
| 9917292 | 10.1021/np980304n | Salmonella typhimurium | 3 |
| 21865046 | 10.1016/j.bmc.2011.07.060 | Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha | 3 |
| 27563402 | 10.1021/acsmedchemlett.6b00163 | Aldo-keto reductase family 1 member C3 | 2 |
| 9784153 | 10.1021/np9800248 | Tenebrio molitor | 2 |
| 22506594 | 10.1021/np201002x | Aldo-keto reductase family 1 member C3 | 2 |
| 21865046 | 10.1016/j.bmc.2011.07.060 | Unchecked | 2 |
| 21865046 | 10.1016/j.bmc.2011.07.060 | NON-PROTEIN TARGET | 1 |
| 22236472 | 10.1016/j.ejmech.2011.12.034 | Aldo-keto reductase family 1 member B1 | 1 |
| 22236472 | 10.1016/j.ejmech.2011.12.034 | Aldo-keto reductase family 1 member B10 | 1 |
| 22506594 | 10.1021/np201002x | MCF7 | 1 |
| 22506594 | 10.1021/np201002x | Aldo-keto reductase family 1 member C2 | 1 |
| 22506594 | 10.1021/np201002x | Aldo-keto reductase family 1 member C4 | 1 |
| 22506594 | 10.1021/np201002x | Aldo-keto reductase family 1 member C1 | 1 |
| - | 10.1016/S0305-1978(96)00100-7 | Spodoptera littoralis | 1 |
| - | 10.1016/S0305-1978(96)00100-7 | Artemia salina | 1 |
| - | 10.1016/S0305-1978(98)00131-8 | Spodoptera littoralis | 1 |
| - | 10.1016/S0305-1978(98)00131-8 | Artemia salina | 1 |
| 30836001 | 10.1021/acs.jmedchem.9b00090 | Aldo-keto reductase family 1 member C3 | 1 |
| 34454129 | 10.1016/j.bmc.2021.116372 | PNT2 | 1 |
Data from ChEMBL 36 via Core Engine