Known targets — ChEMBL curated mechanism
ABCC8ACEADORA1ADORA2AADORA2BADORA3ALDH5A1ALOX5ALOX5APATP4AATP4BBRAFCA1CA12CA2CA4CYSLTR1DHFRDPEP1EDNRAEDNRBESR2F10FDPSFGF1GABBR1GABBR2GABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQGARTGNRHRGSC1HMGCRIMPDH1IMPDH2KCNJ11LY96NOD2NR3C1NS3NS4ANS5bP2RY1P2RY12P2RY2P2RY4P2RY6PBP2XPDE3APDE3BPDE4APDE4BPDE4CPDE4DPDK1PDK2PDK3PDK4PPARGPPATPTGIRPTGS1PTGS2RAF1RYR1RYR3SCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASERPINC1SLC12A1SLC12A3SYKTHRATHRBTLR3TLR4TLR9TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYMSVKORC1XDHblablaIMP-1blaOXA-33blaOXA-58blaT-3blaT-4blaT-5blaT-6dacAdacBdacCfolAfolPfolP1ftsIfusAgaggyrAgyrBmecAmrcAmrcBmrdApbp1apbp1bpbp2pbp2apbp2bpbp3pbp4pbpApbpBpbpCpbpFpolponBrplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpoArpoBrpoCrpoZrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
The experimentally established mechanism targets of 4-Nitrotoluene. 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 | |
|---|---|---|---|---|
| ▸ | CA1 known ✓ | P00915 | 1/20 | 0.52 |
| ▸ | CA2 known ✓ | P00918 | 1/20 | 0.52 |
| ▸ | ACHE | P22303 | 3/20 | 0.95 |
| ▸ | HSD17B10 | Q99714 | 2/20 | 0.95 |
| ▸ | ALDH1A1 | P00352 | 5/20 | 0.54 |
| ▸ | TSHR | P16473 | 3/20 | 0.54 |
| ▸ | TDP1 | Q9NUW8 | 2/20 | 0.54 |
| ▸ | RECQL | P46063 | 1/20 | 0.54 |
| ▸ | MAOA | P21397 | 1/20 | 0.53 |
| ▸ | MAOB | P27338 | 1/20 | 0.53 |
| ▸ | BCHE | P06276 | 1/20 | 0.53 |
| ▸ | LMNA | P02545 | 1/20 | 0.52 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.52 |
| ▸ | PKM | P14618 | 1/20 | 0.51 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.50 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.50 |
| ▸ | CES1 | P23141 | 1/20 | 0.50 |
| ▸ | HSP90AA1 | P07900 | 1/20 | 0.50 |
| ▸ | CXCR5 | P32302 | 1/20 | 0.50 |
| ▸ | APLNR | P35414 | 1/20 | 0.50 |
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 | |
|---|---|---|---|---|
| 4-Nitrotoluene SCHEMBL2484690 | 0.97 | ACHE (1.00) | ACHEHSD17B10ALDH1A1TSHRTDP1 | |
| 4-Nitrotoluene SCHEMBL73252 | 0.97 | ACHE (1.00) | ACHEHSD17B10ALDH1A1TSHRTDP1 | |
| 4-Nitrotoluene SCHEMBL28481150 | 0.95 | ACHE (0.95) | ACHEHSD17B10ALDH1A1TSHRTDP1 | |
| 4-Nitrotoluene SCHEMBL28124015 | 0.95 | ACHE (0.95) | ACHEHSD17B10ALDH1A1TSHRTDP1 | |
| 4-Nitrotoluene SCHEMBL28282213 | 0.95 | ACHE (0.95) | ACHEHSD17B10ALDH1A1TSHRTDP1 | |
| 4-Nitrotoluene SCHEMBL9402408 | 0.95 | ACHE (0.95) | ACHEHSD17B10ALDH1A1TSHRTDP1 | |
| 4-Nitrotoluene SCHEMBL6751959 | 0.95 | ACHE (0.95) | ACHEHSD17B10ALDH1A1TSHRTDP1 | |
| 4-Nitrotoluene SCHEMBL29272601 | 0.95 | ACHE (0.95) | ACHEHSD17B10ALDH1A1TSHRTDP1 | |
| 4-Nitrotoluene SCHEMBL28533556 | 0.95 | ACHE (0.95) | ACHEHSD17B10ALDH1A1TSHRTDP1 | |
| 4-Nitrotoluene SCHEMBL28284448 | 0.95 | ACHE (0.95) | ACHEHSD17B10ALDH1A1TSHRTDP1 |
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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-5086128-A | HIGH MOLECULAR WEIGHT ARYLENE SULPHIDE POLYMER MELT MIXED WITH AROMATIC NITRO COMPOUND | BAYER AKTIENGESELLSCHAFT (DE) | 1992-02-04 | — | — | US | disclosed |