SCHEMBL2304138

SCHEMBL2304138

N=C([O-])N(c1ccccc1)c1ccccc1.[Na+]

nearest known ligand 0.48

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 20)

geneUniProtsupporting neighboursconfidence
CA2 known ✓ P00918 2/20 0.37
CA4 known ✓ P22748 1/20 0.37
CA12 known ✓ O43570 1/20 0.35
CA1 known ✓ P00915 1/20 0.35
F10 known ✓ P00742 1/20 0.33
NPSR1 Q6W5P4 2/20 0.48
ALDH1A1 P00352 3/20 0.44
KMT2A Q03164 3/20 0.43
L3MBTL1 Q9Y468 2/20 0.43
MEN1 O00255 2/20 0.43
GAA P10253 1/20 0.43
MAPT P10636 1/20 0.43
HPGD P15428 1/20 0.43
NPC1 O15118 1/20 0.40
POLB P06746 1/20 0.40
HTT P42858 1/20 0.40
RAB9A P51151 1/20 0.40
ATM Q13315 1/20 0.39
TDP1 Q9NUW8 1/20 0.39
SIGMAR1 Q99720 1/20 0.38

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
SCHEMBL1869626 0.76 NPSR1 (0.55) NPSR1ALDH1A1KMT2AL3MBTL1MEN1
SCHEMBL31147820 0.75 NPSR1 (0.61) NPSR1ALDH1A1KMT2AL3MBTL1MEN1
Phosphine SCHEMBL28543340 0.74 NPSR1 (0.52) NPSR1ALDH1A1KMT2AL3MBTL1MEN1
SCHEMBL36862 0.72 ALDH1A1 (0.58) NPSR1ALDH1A1KMT2AL3MBTL1MEN1
SCHEMBL1797820 0.72 ALDH1A1 (0.58) NPSR1ALDH1A1KMT2AL3MBTL1MEN1
SCHEMBL940902 0.72 NPSR1 (0.50) NPSR1ALDH1A1KMT2AL3MBTL1MEN1
SCHEMBL7529429 0.72 ALDH1A1 (0.58) NPSR1ALDH1A1KMT2AL3MBTL1MEN1
SCHEMBL8900621 0.72 NPSR1 (0.50) NPSR1ALDH1A1KMT2AL3MBTL1MEN1
Benzene SCHEMBL27899224 0.72 ALDH1A1 (0.58) NPSR1ALDH1A1KMT2AL3MBTL1MEN1
SCHEMBL8982783 0.70 ALDH1A1 (0.54) NPSR1ALDH1A1KMT2AL3MBTL1MEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2908843-B1 TREATING CANCER AGENCY SCIENCE TECH & RES (SG) 2019-09-04 EP claimed
US-9889180-B2 Method of treating cancer AGENCY FOR SCIENCE, TECHNOLOGY AND RESEARCH (SG) 2018-02-13 US claimed
US-20150258175-A1 METHOD OF TREATING CANCER AGENCY FOR SCIENCE, TECHNOLOGY AND RESEARCH (SG) 2015-09-17 US claimed
EP-2908843-A1 METHOD OF TREATING CANCER Agency For Science, Technology And Research (SG) 2015-08-26 EP claimed
WO-2014077784-A1 METHOD OF TREATING CANCER AGENCY FOR SCIENCE, TECHNOLOGY AND RESEARCH (SG) 2014-05-22 WO claimed
EP-2908843-B1 TREATING CANCER AGENCY SCIENCE TECH & RES (SG) 2019-09-04 EP disclosed
US-9889180-B2 Method of treating cancer AGENCY FOR SCIENCE, TECHNOLOGY AND RESEARCH (SG) 2018-02-13 US disclosed
US-20150258175-A1 METHOD OF TREATING CANCER AGENCY FOR SCIENCE, TECHNOLOGY AND RESEARCH (SG) 2015-09-17 US disclosed
EP-2908843-A1 METHOD OF TREATING CANCER Agency For Science, Technology And Research (SG) 2015-08-26 EP disclosed
WO-2014077784-A1 METHOD OF TREATING CANCER AGENCY FOR SCIENCE, TECHNOLOGY AND RESEARCH (SG) 2014-05-22 WO disclosed
US-8524682-B2 Compositions and methods for inhibiting EZH2 THE REGENTS OF THE UNIVERSITY OF MICHIGAN (US) 2013-09-03 US disclosed
US-20110251216-A1 COMPOSITIONS AND METHODS FOR INHIBITING EZH2 THE REGENTS OF THE UNIVERSITY OF MICHIGAN (US) 2011-10-13 US disclosed
WO-2011103016-A2 COMPOSITIONS AND METHODS FOR INHIBITING EZH2 THE REGENTS OF THE UNIVERSITY OF MICHIGAN (US) 2011-08-25 WO disclosed
US-20100222420-A1 COMPOSITIONS AND METHODS FOR INHIBITING EZH2 THE REGENTS OF THE UNIVERSITY OF MICHIGAN (US) 2010-09-02 US disclosed
US-20090012031-A1 EZH2 Cancer Markers THE REGENTS OF THE UNIVERSITY OF MICHIGAN (US) 2009-01-08 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-20110251216-A1 COMPOSITIONS AND METHODS FOR INHIBITING EZH2 EZH2, BMI1, EZH1 CA2 2775/4885CA4 2401/4885CA12 1631/4885

“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.