Known targets — ChEMBL curated mechanism
The experimentally established mechanism targets of Etravirine. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CYP2C9 | P11712 | 8/20 | 0.98 |
| ▸ | CYP2C19 | P33261 | 8/20 | 0.98 |
| ▸ | KCNH2 | Q12809 | 6/20 | 0.98 |
| ▸ | CYP3A4 | P08684 | 4/20 | 0.98 |
| ▸ | CYP2D6 | P10635 | 4/20 | 0.98 |
| ▸ | CYP1A2 | P05177 | 2/20 | 0.98 |
| ▸ | ABCG2 | Q9UNQ0 | 2/20 | 0.98 |
| ▸ | ABCC3 | O15438 | 1/20 | 0.98 |
| ▸ | ESR1 | P03372 | 1/20 | 0.98 |
| ▸ | PGR | P06401 | 1/20 | 0.98 |
| ▸ | CHRM2 | P08172 | 1/20 | 0.98 |
| ▸ | ABCB1 | P08183 | 1/20 | 0.98 |
| ▸ | ADRA2A | P08913 | 1/20 | 0.98 |
| ▸ | CHRM1 | P11229 | 1/20 | 0.98 |
| ▸ | DRD1 | P21728 | 1/20 | 0.98 |
| ▸ | PTGS1 | P23219 | 1/20 | 0.98 |
| ▸ | SLC6A2 | P23975 | 1/20 | 0.98 |
| ▸ | ADORA1 | P30542 | 1/20 | 0.98 |
| ▸ | ABCC1 | P33527 | 1/20 | 0.98 |
| ▸ | OPRM1 | P35372 | 1/20 | 0.98 |
Click a target to see other patent compounds predicted against it — the reverse direction, in place.
Similar compounds — the chemically nearest patent molecules
Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.
| Compound | similarity | top predicted | shared targets | |
|---|---|---|---|---|
| Etravirine SCHEMBL52691 | 0.99 | CYP2C9 (1.00) | CYP2C9CYP2C19KCNH2CYP3A4CYP2D6 | |
| Etravirine SCHEMBL3219153 | 0.98 | CYP2C9 (0.98) | CYP2C9CYP2C19KCNH2CYP3A4CYP2D6 | |
| SCHEMBL14439966 | 0.93 | CYP2C9 (0.89) | CYP2C9CYP2C19KCNH2CYP3A4CYP2D6 | |
| Etravirine SCHEMBL1085342 | 0.93 | CYP2C9 (0.88) | CYP2C9CYP2C19KCNH2CYP3A4CYP2D6 | |
| Etravirine SCHEMBL1085387 | 0.91 | CYP2C9 (0.85) | CYP2C9CYP2C19KCNH2CYP3A4CYP2D6 | |
| Etravirine SCHEMBL1085485 | 0.90 | CYP2C9 (0.83) | CYP2C9CYP2C19KCNH2CYP3A4CYP2D6 | |
| SCHEMBL1085572 | 0.90 | CYP2C9 (0.83) | CYP2C9CYP2C19KCNH2CYP3A4CYP2D6 | |
| SCHEMBL1183658 | 0.89 | CYP2C9 (0.81) | CYP2C9CYP2C19KCNH2CYP3A4CYP2D6 | |
| Etravirine SCHEMBL1085575 | 0.87 | CYP2C9 (0.77) | CYP2C9CYP2C19KCNH2CYP3A4CYP2D6 | |
| SCHEMBL1880539 | 0.87 | CYP2C9 (0.78) | CYP2C9CYP2C19KCNH2CYP3A4CYP2D6 |
Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.
Patent provenance — the patents this molecule appears in, and who filed them
Claimed or disclosed in 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-113480483-A | Preparation method of etravirine chloro impurities | 浙江致新医药科技有限公司 | 2021-10-08 | — | — | CN | claimed |
| CN-113480483-A | Preparation method of etravirine chloro impurities | 浙江致新医药科技有限公司 | 2021-10-08 | — | — | CN | disclosed |