SCHEMBL916995

SCHEMBL916995

Cc1ccc(S(=O)(=O)O)cc1.N=C(NO)N/N=C/c1c([N+](=O)[O-])ccc(Cl)c1[N+](=O)[O-]

nearest known ligand 0.43

Known targets — ChEMBL curated mechanism

ABL1BMXBRAFBTKCHRNA4CHRNB2CSNK1EEGFRERBB2F10FLT1FLT3FLT4IGF1RINSRITKJAK3KDRKITOPRM1PARP1PARP2PDGFRBPIK3CDRAF1RETSLC18A2TECTXKdacAdacBdacCftsImrcAmrcBmrdArplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO

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
ALDH1A1 P00352 13/20 0.43
MAPT P10636 10/20 0.43
LMNA P02545 4/20 0.43
KMT2A Q03164 4/20 0.43
MEN1 O00255 3/20 0.43
GAA P10253 3/20 0.43
NPSR1 Q6W5P4 4/20 0.41
TDP1 Q9NUW8 1/20 0.39
CYP1A2 P05177 1/20 0.35
CYP3A4 P08684 1/20 0.35
CYP2D6 P10635 1/20 0.35
ALOX15 P16050 1/20 0.35
CYP2C19 P33261 1/20 0.35
CA1 P00915 1/20 0.35
CA2 P00918 1/20 0.35
MMP1 P03956 1/20 0.35
MMP2 P08253 1/20 0.35
MMP9 P14780 1/20 0.35
MMP8 P22894 1/20 0.35
MMP13 P45452 1/20 0.35

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
SCHEMBL916996 1.00 ALDH1A1 (0.43) ALDH1A1MAPTLMNAKMT2AMEN1
SCHEMBL915862 0.94 ALDH1A1 (0.42) ALDH1A1MAPTLMNAKMT2AMEN1
SCHEMBL915863 0.94 ALDH1A1 (0.42) ALDH1A1MAPTLMNAKMT2AMEN1
SCHEMBL916829 0.93 ALDH1A1 (0.44) ALDH1A1MAPTLMNAKMT2AMEN1
SCHEMBL916831 0.93 ALDH1A1 (0.44) ALDH1A1MAPTLMNAKMT2AMEN1
SCHEMBL915054 0.89 ALDH1A1 (0.37) ALDH1A1MAPTLMNAKMT2AMEN1
SCHEMBL915053 0.89 ALDH1A1 (0.37) ALDH1A1MAPTLMNAKMT2AMEN1
SCHEMBL14806643 0.89 RRM1 (0.41) ALDH1A1MAPTLMNAKMT2AMEN1
SCHEMBL14806642 0.89 RRM1 (0.41) ALDH1A1MAPTLMNAKMT2AMEN1
SCHEMBL915453 0.87 MAPT (0.39) ALDH1A1MAPTLMNAKMT2AMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130295009-A1 METHOD OF TREATING INFLAMMATION HPF IP HOLDING S.A. (LU) 2013-11-07 US claimed
US-9227927-B2 Method of treating inflammation ANAMAR AB (SE) 2016-01-05 US disclosed
US-20130295009-A1 METHOD OF TREATING INFLAMMATION HPF IP HOLDING S.A. (LU) 2013-11-07 US disclosed
US-20120178820-A1 METHOD FOR TREATING ARTHRITIS ANAMAR AB (SE) 2012-07-12 US disclosed
US-8148429-B2 Use of benzylideneaminoguanidines and hydroxyguanidines as melanocortin receptor ligands ANAMAR AB (SE) 2012-04-03 US disclosed
US-20110015437-A1 USE OF BENZYLIDENEAMINOGUANIDINES AND HYDROXYGUANIDINES AS MELANOCORTIN RECEPTOR LIGANDS ACURE PHARMA AB (SE) 2011-01-20 US disclosed
US-20070231267-A1 Use of benzylideneaminoguanidines and hydroxyguanidines as melanocortin receptor ligands ACURE PHARMA AB (SE) 2007-10-04 US disclosed
US-20070088085-A1 Use of benzylideneaminoguanidines and hydroxyguanidines as melanocortin receptor ligands MELACURE THERAPEUTICS AB (SE) 2007-04-19 US disclosed
US-20040024060-A1 Use of benzylideneaminoguanidines and hydroxyguanidines as melanocortin receptor ligands ACURE PHARMA AB (SE) 2004-02-05 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 (6 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-20070231267-A1 Use of benzylideneaminoguanidines and hydroxyguanidines as melanocortin receptor ligands MC1R, MC5R, MCHR1 ALDH1A1 1879/4885MAPT 4502/4885LMNA 4609/4885
US-20040024060-A1 Use of benzylideneaminoguanidines and hydroxyguanidines as melanocortin receptor ligands MC1R, MC5R, MCHR1 ALDH1A1 1756/4885MAPT 4496/4885LMNA 4614/4885
US-20070088085-A1 Use of benzylideneaminoguanidines and hydroxyguanidines as melanocortin receptor ligands MC1R, MC5R, MCHR1 ALDH1A1 1879/4885MAPT 4502/4885LMNA 4609/4885
US-20110015437-A1 USE OF BENZYLIDENEAMINOGUANIDINES AND HYDROXYGUANIDINES AS MELANOCORTIN RECEPTOR LIGANDS MC1R, MC5R, MCHR1 ALDH1A1 1879/4885MAPT 4502/4885LMNA 4609/4885
US-20130295009-A1 METHOD OF TREATING INFLAMMATION MC2R, MC5R, MC1R ALDH1A1 1930/4885MAPT 3465/4885LMNA 3918/4885
US-20120178820-A1 METHOD FOR TREATING ARTHRITIS MC5R, MC1R, MC2R ALDH1A1 2132/4885MAPT 3995/4885LMNA 4542/4885

“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.