SCHEMBL2722684

SCHEMBL2722684

CC1=[N+](CCC(C)S(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc2C1(C)C.[Na+]

nearest known ligand 0.40

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 8)

geneUniProtsupporting neighboursconfidence
THRB known ✓ P10828 1/20 0.40
MAPT P10636 3/20 0.40
LMNA P02545 2/20 0.40
TDP1 Q9NUW8 2/20 0.40
MEN1 O00255 1/20 0.40
HTT P42858 1/20 0.40
RECQL P46063 1/20 0.40
KMT2A Q03164 1/20 0.40

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
SCHEMBL2005244 0.81 LMNA (0.41) MAPTLMNATDP1MEN1THRB
SCHEMBL29949152 0.81 LMNA (0.44) MAPTLMNATDP1MEN1THRB
SCHEMBL634270 0.80 MAPT (0.42) MAPTLMNATDP1MEN1THRB
SCHEMBL7750100 0.80 LMNA (0.47) MAPTLMNATDP1MEN1THRB
SCHEMBL31166034 0.79 MAPT (0.41) MAPTLMNATDP1MEN1THRB
SCHEMBL634713 0.79 MAPT (0.34) MAPT
SCHEMBL41357 0.79 LMNA (0.63) MAPTLMNATDP1MEN1THRB
SCHEMBL22027491 0.79 LMNA (0.43) MAPTLMNATDP1MEN1THRB
SCHEMBL4725918 0.79 LMNA (0.43) MAPTLMNATDP1MEN1THRB
SCHEMBL31681271 0.79 LMNA (0.43) MAPTLMNATDP1MEN1THRB

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 7 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2630196-B1 CYANINE DYES AND THEIR CONJUGATES LI COR INC (US) 2017-09-06 EP disclosed
US-9408924-B2 Bioconjugates of cyanine dyes LI-COR, INC. (US) 2016-08-09 US disclosed
US-20150119553-A1 BIOCONJUGATES OF CYANINE DYES LI-COR, INC. 2015-04-30 US disclosed
US-8927719-B2 Cyanine dyes and their conjugates LI-COR, INC. (US) 2015-01-06 US disclosed
US-20130274452-A1 CYANINE DYES AND THEIR CONJUGATES MIDCAP FINANCIAL TRUST 2013-10-17 US disclosed
EP-2630196-A1 CYANINE DYES AND THEIR CONJUGATES LI-COR, INC. (US) 2013-08-28 EP disclosed
WO-2012054749-A1 CYANINE DYES AND THEIR CONJUGATES LI-COR, INC. (US) 2012-04-26 WO 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 (2 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-20130274452-A1 CYANINE DYES AND THEIR CONJUGATES FCGR3B, QPCT, TIE1 THRB 4216/4885MAPT 2487/4885LMNA 1821/4885
US-20150119553-A1 BIOCONJUGATES OF CYANINE DYES FCGR3B, FCGR2A, HCCS THRB 4087/4885MAPT 3690/4885LMNA 2829/4885

“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.