SCHEMBL3489701

SCHEMBL3489701

O=[N+]([O-])c1ccc(NCCS(=O)(=O)[O-])c([N+](=O)[O-])c1.[Na+]

nearest known ligand 0.53

Known targets — ChEMBL curated mechanism

ABCC8ACEADORA1ADORA2AADORA2BADORA3ALDH5A1ALOX5ALOX5APATP4AATP4BBRAFCA1CA12CA2CA4CYSLTR1DHFRDPEP1EDNRAEDNRBESR2F10FDPSFGF1GABBR1GABBR2GABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQGARTGNRHRGSC1HMGCRIMPDH1IMPDH2KCNJ11LY96NOD2NR3C1NS3NS4ANS5bP2RY1P2RY12P2RY2P2RY4P2RY6PBP2XPDE3APDE3BPDE4APDE4BPDE4CPDE4DPDK1PDK2PDK3PDK4PPARGPPATPTGIRPTGS1PTGS2RAF1RYR1RYR3SCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASERPINC1SLC12A1SLC12A3SYKTHRATHRBTLR3TLR4TLR9TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYMSVKORC1XDHblablaIMP-1blaOXA-33blaOXA-58blaT-3blaT-4blaT-5blaT-6dacAdacBdacCfolAfolPfolP1ftsIfusAgaggyrAgyrBmecAmrcAmrcBmrdApbp1apbp1bpbp2pbp2apbp2bpbp3pbp4pbpApbpBpbpCpbpFpolponBrplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpoArpoBrpoCrpoZrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO

The experimentally established mechanism targets of None. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
PKM P14618 3/20 0.52
MAPT P10636 10/20 0.51
POLB P06746 4/20 0.51
KDM4E B2RXH2 2/20 0.51
SMN1; SMN2 Q16637 4/20 0.50
ALDH1A1 P00352 3/20 0.50
MAPK1 P28482 2/20 0.50
LMNA P02545 1/20 0.50
KMT2A Q03164 4/20 0.46
MEN1 O00255 3/20 0.46
CTDSP1 Q9GZU7 1/20 0.46
BCHE P06276 1/20 0.46
ACHE P22303 1/20 0.46
GAA P10253 1/20 0.44

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.

Compoundsimilaritytop predictedshared targets
SCHEMBL3491520 0.87 PKM (0.54) PKMMAPTPOLBKDM4ESMN1; SMN2
SCHEMBL8107611 0.85 MAPT (0.60) PKMMAPTPOLBKDM4ESMN1; SMN2
SCHEMBL3489700 0.84 PKM (0.54) PKMMAPTPOLBKDM4ESMN1; SMN2
SCHEMBL3491523 0.84 PKM (0.57) PKMMAPTPOLBKDM4ESMN1; SMN2
SCHEMBL891444 0.82 MAPT (0.55) PKMMAPTPOLBKDM4ESMN1; SMN2
SCHEMBL8147273 0.82 MAPT (0.65) PKMMAPTPOLBKDM4ESMN1; SMN2
SCHEMBL6745448 0.79 MAPT (0.59) PKMMAPTPOLBKDM4ESMN1; SMN2
SCHEMBL502704 0.79 KAT2B (0.58) PKMMAPTPOLBKDM4ESMN1; SMN2
SCHEMBL14063303 0.79 HCAR3 (0.65) PKMMAPTPOLBKDM4ESMN1; SMN2
SCHEMBL29375013 0.79 KAT2B (0.58) PKMMAPTPOLBKDM4ESMN1; 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 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9650672-B2 Enzymes resistant to photodamage PACIFIC BIOSCIENCES OF CALIFORNIA, INC. (US) 2017-05-16 US disclosed
US-20160017413-A1 ENZYMES RESISTANT TO PHOTODAMAGE PACIFIC BIOSCIENCES CALIFORNIA (US) 2016-01-21 US disclosed
US-9127259-B2 Enzymes resistant to photodamage PACIFIC BIOSCIENCES OF CALIFORNIA, INC. (US) 2015-09-08 US disclosed
US-20100093555-A1 Enzymes resistant to photodamage PACIFIC BIOSCIENCES OF CALIFORNIA, INC. (US) 2010-04-15 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20100093555-A1 Enzymes resistant to photodamage POLB, POLN, POLM PKM 2203/4885MAPT 2398/4885POLB 1/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.