SCHEMBL3536339

SCHEMBL3536339

Cc1ccc([N+](=O)[O-])c(C(C)(C(=O)O)C(=O)O)c1[N+](=O)[O-]

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 7/20 0.45
ALDH1A1 P00352 4/20 0.42
TDP1 Q9NUW8 3/20 0.42
L3MBTL1 Q9Y468 1/20 0.41
CES2 O00748 1/20 0.40
CES1 P23141 1/20 0.40
NPC1 O15118 2/20 0.38
LMNA P02545 2/20 0.38
MAPT P10636 2/20 0.38
MAPK1 P28482 2/20 0.38
RAB9A P51151 2/20 0.38
MEN1 O00255 1/20 0.38
KMT2A Q03164 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
AR P10275 1/20 0.37
ATM Q13315 1/20 0.37
NPSR1 Q6W5P4 1/20 0.37
HSD17B10 Q99714 1/20 0.37
CYP3A4 P08684 2/20 0.37
CASP6 P55212 1/20 0.37

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
SCHEMBL395027 0.73 TDP1 (0.62) TSHRALDH1A1TDP1L3MBTL1CES2
SCHEMBL30527914 0.73 TDP1 (0.62) TSHRALDH1A1TDP1L3MBTL1CES2
SCHEMBL23039308 0.73 ALDH1A1 (0.43) TSHRALDH1A1TDP1L3MBTL1MAPT
Methyl Alcohol SCHEMBL28765881 0.72 TSHR (0.62) TSHRALDH1A1TDP1L3MBTL1CES2
Benzene SCHEMBL28795937 0.72 TSHR (0.68) TSHRALDH1A1TDP1L3MBTL1CES2
SCHEMBL58062 0.72 TSHR (0.67) TSHRALDH1A1TDP1L3MBTL1LMNA
SCHEMBL28668057 0.72 TSHR (0.67) TSHRALDH1A1TDP1L3MBTL1LMNA
SCHEMBL2597744 0.71 TSHR (0.46) TSHRALDH1A1TDP1L3MBTL1NPC1
SCHEMBL2001303 0.71 ALDH1A1 (0.41) TSHRALDH1A1TDP1L3MBTL1LMNA
SCHEMBL3683680 0.71 TSHR (0.55) TSHRALDH1A1TDP1MAPTSMN1; 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 12 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7662821-B2 improved selectivity and pharmacokinetic properties; 6-Fluoro-1-[(1 H-indazol-4-yl)amino]-4,4-dimethyl-2-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene-2,5-diol; cyclization of imines BAYER SCHERING PHARMA AG (DE) 2010-02-16 US disclosed
US-7659297-B2 improved selectivity and pharmacokinetic properties; 6-Fluoro-1-[(1 H-indazol-4-yl)amino]-4,4-dimethyl-2-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene-2,5-diol; cyclization of imines Bayer Schering Pharma, AG (DE) 2010-02-09 US disclosed
US-7638515-B2 improved selectivity and pharmacokinetic properties; 6-Fluoro-1-[(1 H-indazol-4-yl)amino]-4,4-dimethyl-2-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene-2,5-diol; cyclization of imines BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2009-12-29 US disclosed
EP-1670458-B1 1-AMINO-2-OXY-SUBSTITUTED TETRAHYDRONAPHTALENE DERIVATIVES, METHODS FOR THE PRODUCTION THEREOF, AND THEIR USE AS ANTIPHLOGISTICS SCHERING AG (DE) 2006-12-20 EP disclosed
EP-1670458-A1 1-AMINO-2-OXY-SUBSTITUTED TETRAHYDRONAPHTALENE DERIVATIVES, METHODS FOR THE PRODUCTION THEREOF, AND THEIR USE AS ANTIPHLOGISTICS SCHERING AKTIENGESELLSCHAFT (DE) 2006-06-21 EP disclosed
EP-1638945-A1 HETEROCYCLICALLY SUBSTITUTED PENTANOL DERIVATIVES, METHOD FOR THE PRODUCTION THEREOF, AND USE THEREOF AS ANTI-INFLAMMATORY AGENTS Schering Aktiengesellschaft (DE) 2006-03-29 EP disclosed
US-20050272823-A1 Tetrahydronaphthalene derivatives, process for their production and their use as anti-inflammatory agents BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2005-12-08 US disclosed
US-20050209324-A1 Tetrahydronaphthalene derivatives, process for their production and their use as anti-inflammatory agents BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2005-09-22 US disclosed
US-20050171109-A1 Tetrahydronaphthalene derivatives, process for their production and their use as anti-inflammatory agents BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2005-08-04 US disclosed
US-20050090559-A1 Heterocyclically-substituted pentanol derivatives, process for their production and their use as anti-inflammatory agents SCHERING AG (DE) 2005-04-28 US disclosed
WO-2005034939-A1 1-AMINO-2-OXY-SUBSTITUTED TETRAHYDRONAPHTALENE DERIVATIVES, METHODS FOR THE PRODUCTION THEREOF, AND THEIR USE AS ANTIPHLOGISTICS SCHERING AKTIENGESELLSCHAFT (DE) 2005-04-21 WO disclosed
WO-2005003098-A1 HETEROCYCLICALLY SUBSTITUTED PENTANOL DERIVATIVES, METHOD FOR THE PRODUCTION THEREOF, AND USE THEREOF AS ANTI-INFLAMMATORY AGENTS SCHERING AKTIENGESELLSCHAFT (DE) 2005-01-13 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 (4 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-20050090559-A1 Heterocyclically-substituted pentanol derivatives, process for their production and their use as anti-inflammatory agents IL1B, NFKBIA, BBOX1 TSHR 4657/4885ALDH1A1 307/4885TDP1 4270/4885
US-20050171109-A1 Tetrahydronaphthalene derivatives, process for their production and their use as anti-inflammatory agents TNF, DHPS, PTGES TSHR 4768/4885ALDH1A1 511/4885TDP1 2179/4885
US-20050272823-A1 Tetrahydronaphthalene derivatives, process for their production and their use as anti-inflammatory agents DHPS, TNF, PTGES TSHR 4754/4885ALDH1A1 280/4885TDP1 2646/4885
US-20050209324-A1 Tetrahydronaphthalene derivatives, process for their production and their use as anti-inflammatory agents TNF, DHPS, PTGES TSHR 4768/4885ALDH1A1 511/4885TDP1 2179/4885

“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.