Known targets — ChEMBL curated mechanism
ADRA2AADRA2BADRA2CADRB2AGTR1AVPR1AAVPR1BAVPR2BDKRB2CALCRCHRNA3CHRNB4ESR1ESR2GHSRGNRHRGSC1HSPA8MALT1MC1RMC4RNOS1NOS2NOS3OPRK1OXTRRAMP1RAMP2RAMP3SCN5ASSTR1SSTR2SSTR3SSTR4SSTR5dacAdacBdacCfolPftsImrcAmrcBmrdArplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
The experimentally established mechanism targets of Acetic Acid. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 19)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ALDH1A1 | P00352 | 6/20 | 0.59 |
| ▸ | TP53 | P04637 | 1/20 | 0.56 |
| ▸ | TSHR | P16473 | 5/20 | 0.55 |
| ▸ | LMNA | P02545 | 2/20 | 0.55 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.54 |
| ▸ | CES2 | O00748 | 1/20 | 0.53 |
| ▸ | CES1 | P23141 | 1/20 | 0.53 |
| ▸ | ACHE | P22303 | 1/20 | 0.52 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.52 |
| ▸ | GLO1 | Q04760 | 1/20 | 0.51 |
| ▸ | TRPV1 | Q8NER1 | 2/20 | 0.50 |
| ▸ | POLB | P06746 | 2/20 | 0.49 |
| ▸ | MEN1 | O00255 | 1/20 | 0.49 |
| ▸ | DDX3X | O00571 | 1/20 | 0.49 |
| ▸ | MAPT | P10636 | 1/20 | 0.49 |
| ▸ | HTT | P42858 | 1/20 | 0.49 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.49 |
| ▸ | CTDSP1 | Q9GZU7 | 1/20 | 0.49 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.47 |
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 | |
|---|---|---|---|---|
| Acetic Acid SCHEMBL31622747 | 1.00 | ALDH1A1 (0.59) | ALDH1A1TP53TSHRLMNASMN1; SMN2 | |
| SCHEMBL177151 | 0.89 | TSHR (0.70) | ALDH1A1TP53TSHRLMNACES2 | |
| SCHEMBL2903520 | 0.89 | TSHR (0.70) | ALDH1A1TP53TSHRLMNACES2 | |
| Dinitrophenylene SCHEMBL27310077 | 0.87 | TSHR (0.74) | ALDH1A1TP53TSHRLMNASMN1; SMN2 | |
| Dinitrophenylene SCHEMBL28593652 | 0.87 | TSHR (0.74) | ALDH1A1TP53TSHRLMNASMN1; SMN2 | |
| Phenol SCHEMBL27479286 | 0.84 | ALDH1A1 (0.65) | ALDH1A1TP53TSHRLMNACES2 | |
| Dinitrophenylene SCHEMBL27552634 | 0.81 | TSHR (0.71) | ALDH1A1TP53TSHRLMNASMN1; SMN2 | |
| Dinitrophenylene SCHEMBL27724274 | 0.81 | TSHR (0.77) | ALDH1A1TP53TSHRLMNASMN1; SMN2 | |
| Dinitrophenylene SCHEMBL28145265 | 0.79 | TSHR (0.68) | ALDH1A1TP53TSHRLMNASMN1; SMN2 | |
| 3-Nitroaniline SCHEMBL10543483 | 0.79 | ALDH1A1 (0.79) | ALDH1A1TP53TSHRLMNASMN1; SMN2 |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-101675061-B | Pyrrolo-nitrogenous heterocyclic derivatives, the preparation and the pharmaceutical use thereof | SHANGHAI HENGRUI PHARM CO LTD | 2012-07-04 | — | — | CN | disclosed |
| CN-101307052-B | Method for preparing pyrrole-N-heterocyclic ring derivates and medical application thereof | SHANGHAI HENGRUI PHARM CO LTD | 2011-08-17 | — | — | CN | disclosed |
| CN-101307052-A | Method for preparing pyrrole-N-heterocyclic ring derivates and medical application thereof | SHANGHAI HENGRUI PHARM CO LTD (CN) | 2008-11-19 | — | — | CN | disclosed |