Assay Detail
Binding
CHEMBL3888224
Review assay metadata, readout intent, target linkage, and publication context from the same page.
Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in E. coli. In each case, a discontinuous radiometric assay may be used to monitor the inhibition of progesterone reduction (20-ketosteroid reduction) catalyzed by AKR1C1, the inhibition of Δ4-AD reduction (17-ketosteroid reduction) catalyzed by AKR1C3, and the inhibition of 5α-DHT reduction (3-ketosteroid reduction) catalyzed by AKR1C2 and AKR1C4 (by measuring the formation of 20α-hydroxyprogesterone, testosterone or 3α-androstanediol by radiochromatography). Secondary screens of the compounds of interest include: (a) a full-screen against all nine human recombinant AKR enzymes to ensure there are no-intended off-target effects (in this context AKR1B10 (retinal reductase; SEQ ID NO:5) has been shown to be potently inhibited by N-phenylanthranilates) (Endo et al., 2010, Biol. Pharm. Bull. 33:886-90); (b) a screen against COX-1 and COX-2 to reaffirm that compounds do not act as NSAIDs; and (c) an expanded screen against other nuclear receptors (especially other steroid hormone receptors).
25
Total Activities
24
Compounds Tested
2
Activity Types
0
Assay Parameters
Assay Information
| Assay Type | Binding |
| Organism | Homo sapiens |
| Confidence | 8 — Homologous single protein target |
| Curated By | Autocuration |
Target
Aldo-keto reductase family 1 member C2 (CHEMBL5847) ↗| Type | SINGLE PROTEIN |
| Organism | Homo sapiens |
Publication
Bifunctional AKR1C3 inhibitors/androgen receptor modulators and methods of use thereof
Activity Statistics
| Type | Count | Avg pChEMBL | Best pChEMBL |
|---|---|---|---|
| IC50 | 20 | 5.20 | 6.43 |
| Ki | 5 | 5.35 | 5.88 |
Compounds Tested
| Compound | Name | Phase | Activities | Best pChEMBL |
|---|---|---|---|---|
| CHEMBL23588 | FLUFENAMIC ACID | 2.0 | 2 | 6.43 |
| CHEMBL23832 | FENAMIC ACID | 1.0 | 1 | 6.36 |
| CHEMBL3962195 | — | — | 1 | 5.88 |
| CHEMBL717 | MEDROXYPROGESTERONE ACETATE | 4.0 | 1 | 5.80 |
| CHEMBL12 | DIAZEPAM | 4.0 | 1 | 5.62 |
| CHEMBL1682199 | 4-PHENYLAMINO BENZOIC ACID | — | 1 | 5.52 |
| CHEMBL1682200 | — | — | 1 | 5.47 |
| CHEMBL3899044 | — | — | 1 | 5.36 |
| CHEMBL3945188 | — | — | 1 | 5.25 |
| CHEMBL3973623 | — | — | 1 | 5.19 |
| CHEMBL1682206 | — | — | 1 | 4.96 |
| CHEMBL3950016 | — | — | 1 | 4.93 |
| CHEMBL1682198 | 3-PHENYLAMINO BENZOIC ACID | — | 1 | 4.89 |
| CHEMBL1682202 | — | — | 1 | 4.82 |
| CHEMBL449572 | JASMONIC ACID | — | 1 | 4.82 |
| CHEMBL1682204 | — | — | 1 | 4.75 |
| CHEMBL1682201 | — | — | 1 | 4.72 |
| CHEMBL1682203 | — | — | 1 | 4.72 |
| CHEMBL1682205 | — | — | 1 | 4.51 |
| CHEMBL144278 | — | — | 1 | 4.33 |
| CHEMBL1682207 | — | — | 1 | 4.25 |
| CHEMBL2107254 | CLOXAZOLAM | 2.0 | 1 | - |
| CHEMBL3889665 | — | — | 1 | - |
| CHEMBL6 | INDOMETHACIN | 4.0 | 1 | - |
Activity Data
| Compound | Name | Type | Rel. | Value | Units | pChEMBL |
|---|---|---|---|---|---|---|
| CHEMBL23588 | FLUFENAMIC ACID | IC50 | = | 370.0 | nM | 6.43 |
| CHEMBL23832 | FENAMIC ACID | IC50 | = | 440.0 | nM | 6.36 |
| CHEMBL23588 | FLUFENAMIC ACID | IC50 | = | 630.0 | nM | 6.20 |
| CHEMBL3962195 | — | Ki | = | 1320.0 | nM | 5.88 |
| CHEMBL717 | MEDROXYPROGESTERONE ACETATE | IC50 | = | 1600.0 | nM | 5.80 |
| CHEMBL12 | DIAZEPAM | IC50 | = | 2400.0 | nM | 5.62 |
| CHEMBL1682199 | 4-PHENYLAMINO BENZOIC ACID | IC50 | = | 3000.0 | nM | 5.52 |
| CHEMBL1682200 | — | IC50 | = | 3400.0 | nM | 5.47 |
| CHEMBL3899044 | — | IC50 | = | 4350.0 | nM | 5.36 |
| CHEMBL3945188 | — | IC50 | = | 5560.0 | nM | 5.25 |
| CHEMBL3973623 | — | IC50 | = | 6410.0 | nM | 5.19 |
| CHEMBL1682206 | — | IC50 | = | 11000.0 | nM | 4.96 |
| CHEMBL3950016 | — | IC50 | = | 11700.0 | nM | 4.93 |
| CHEMBL1682198 | 3-PHENYLAMINO BENZOIC ACID | IC50 | = | 13000.0 | nM | 4.89 |
| CHEMBL1682202 | — | IC50 | = | 15000.0 | nM | 4.82 |
| CHEMBL449572 | JASMONIC ACID | Ki | = | 15000.0 | nM | 4.82 |
| CHEMBL1682204 | — | IC50 | = | 18000.0 | nM | 4.75 |
| CHEMBL1682201 | — | IC50 | = | 19000.0 | nM | 4.72 |
| CHEMBL1682203 | — | IC50 | = | 19000.0 | nM | 4.72 |
| CHEMBL1682205 | — | IC50 | = | 31000.0 | nM | 4.51 |
| CHEMBL144278 | — | IC50 | = | 47100.0 | nM | 4.33 |
| CHEMBL1682207 | — | IC50 | = | 56000.0 | nM | 4.25 |
| CHEMBL2107254 | CLOXAZOLAM | Ki | > | 10000.0 | nM | - |
| CHEMBL3889665 | — | Ki | > | 100000.0 | nM | - |
| CHEMBL6 | INDOMETHACIN | Ki | > | 100000.0 | nM | - |