Assay Detail
Binding
CHEMBL3888223
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).
28
Total Activities
27
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 C3 (CHEMBL4681) ↗| 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 | 22 | 6.47 | 7.52 |
| Ki | 6 | 5.90 | 8.16 |
Compounds Tested
| Compound | Name | Phase | Activities | Best pChEMBL |
|---|---|---|---|---|
| CHEMBL4106762 | — | — | 1 | 8.16 |
| CHEMBL3899044 | — | — | 1 | 7.52 |
| CHEMBL1682200 | — | — | 1 | 7.44 |
| CHEMBL3945188 | — | — | 1 | 7.40 |
| CHEMBL3973623 | — | — | 1 | 7.40 |
| CHEMBL23588 | FLUFENAMIC ACID | 2.0 | 2 | 7.29 |
| CHEMBL1682201 | — | — | 1 | 7.27 |
| CHEMBL1682202 | — | — | 1 | 7.21 |
| CHEMBL3950016 | — | — | 1 | 7.10 |
| CHEMBL1682204 | — | — | 1 | 6.92 |
| CHEMBL1682203 | — | — | 1 | 6.89 |
| CHEMBL717 | MEDROXYPROGESTERONE ACETATE | 4.0 | 1 | 6.55 |
| CHEMBL1682205 | — | — | 1 | 6.55 |
| CHEMBL144278 | — | — | 1 | 6.52 |
| CHEMBL3962195 | — | — | 1 | 6.42 |
| CHEMBL1682206 | — | — | 1 | 6.31 |
| CHEMBL1682207 | — | — | 1 | 6.16 |
| CHEMBL1682198 | 3-PHENYLAMINO BENZOIC ACID | — | 1 | 6.03 |
| CHEMBL23832 | FENAMIC ACID | 1.0 | 1 | 5.82 |
| CHEMBL2107254 | CLOXAZOLAM | 2.0 | 1 | 5.82 |
| CHEMBL1682199 | 4-PHENYLAMINO BENZOIC ACID | — | 1 | 5.55 |
| CHEMBL1200963 | BIMATOPROST | 4.0 | 1 | 5.30 |
| CHEMBL3889665 | — | — | 1 | 5.22 |
| CHEMBL3928021 | — | — | 1 | 5.19 |
| CHEMBL6 | INDOMETHACIN | 4.0 | 1 | 5.09 |
| CHEMBL449572 | JASMONIC ACID | — | 1 | 4.68 |
| CHEMBL12 | DIAZEPAM | 4.0 | 1 | 4.08 |
Activity Data
| Compound | Name | Type | Rel. | Value | Units | pChEMBL |
|---|---|---|---|---|---|---|
| CHEMBL4106762 | — | Ki | = | 6.9 | nM | 8.16 |
| CHEMBL3899044 | — | IC50 | = | 30.0 | nM | 7.52 |
| CHEMBL1682200 | — | IC50 | = | 36.0 | nM | 7.44 |
| CHEMBL3945188 | — | IC50 | = | 40.0 | nM | 7.40 |
| CHEMBL3973623 | — | IC50 | = | 40.0 | nM | 7.40 |
| CHEMBL23588 | FLUFENAMIC ACID | IC50 | = | 51.0 | nM | 7.29 |
| CHEMBL1682201 | — | IC50 | = | 54.0 | nM | 7.27 |
| CHEMBL1682202 | — | IC50 | = | 62.0 | nM | 7.21 |
| CHEMBL3950016 | — | IC50 | = | 80.0 | nM | 7.10 |
| CHEMBL1682204 | — | IC50 | = | 120.0 | nM | 6.92 |
| CHEMBL1682203 | — | IC50 | = | 130.0 | nM | 6.89 |
| CHEMBL1682205 | — | IC50 | = | 280.0 | nM | 6.55 |
| CHEMBL717 | MEDROXYPROGESTERONE ACETATE | IC50 | = | 280.0 | nM | 6.55 |
| CHEMBL144278 | — | IC50 | = | 300.0 | nM | 6.52 |
| CHEMBL3962195 | — | Ki | = | 380.0 | nM | 6.42 |
| CHEMBL1682206 | — | IC50 | = | 490.0 | nM | 6.31 |
| CHEMBL1682207 | — | IC50 | = | 700.0 | nM | 6.16 |
| CHEMBL1682198 | 3-PHENYLAMINO BENZOIC ACID | IC50 | = | 940.0 | nM | 6.03 |
| CHEMBL23832 | FENAMIC ACID | IC50 | = | 1500.0 | nM | 5.82 |
| CHEMBL2107254 | CLOXAZOLAM | Ki | = | 1500.0 | nM | 5.82 |
| CHEMBL23588 | FLUFENAMIC ACID | IC50 | = | 1650.0 | nM | 5.78 |
| CHEMBL1682199 | 4-PHENYLAMINO BENZOIC ACID | IC50 | = | 2800.0 | nM | 5.55 |
| CHEMBL1200963 | BIMATOPROST | IC50 | = | 5000.0 | nM | 5.30 |
| CHEMBL3889665 | — | Ki | = | 6000.0 | nM | 5.22 |
| CHEMBL3928021 | — | IC50 | = | 6400.0 | nM | 5.19 |
| CHEMBL6 | INDOMETHACIN | Ki | = | 8200.0 | nM | 5.09 |
| CHEMBL449572 | JASMONIC ACID | Ki | = | 21000.0 | nM | 4.68 |
| CHEMBL12 | DIAZEPAM | IC50 | = | 84000.0 | nM | 4.08 |