SCHEMBL13220675

SCHEMBL13220675

CC1=C(CC(C)C)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ PPARG P37231 10/20 0.53
▸ RXRA P19793 7/20 0.53
▸ CYP1A2 P05177 3/20 0.49
▸ MAPT P10636 3/20 0.49
▸ MAPK1 P28482 3/20 0.49
▸ TDP1 Q9NUW8 2/20 0.49
▸ CYP3A4 P08684 2/20 0.49
▸ PMP22 Q01453 2/20 0.49
▸ NPSR1 Q6W5P4 2/20 0.49
▸ GLA P06280 1/20 0.49
▸ TSHR P16473 1/20 0.49
▸ EDNRA P25101 1/20 0.49
▸ HIF1A Q16665 1/20 0.49
▸ HSD17B10 Q99714 1/20 0.49
▸ PTGS2 P35354 2/20 0.47
▸ EGFR P00533 1/20 0.47
▸ ADORA3 P0DMS8 1/20 0.47
▸ DRD1 P21728 1/20 0.47
▸ PTGS1 P23219 1/20 0.47
▸ OPRM1 P35372 1/20 0.47

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
SCHEMBL13653162 0.87 PPARG (0.56) PPARGRXRACYP1A2MAPTMAPK1
SCHEMBL764389 0.87 PPARG (0.56) PPARGRXRACYP1A2MAPTMAPK1
SCHEMBL16188440 0.87 PPARG (0.56) PPARGRXRACYP1A2MAPTMAPK1
SCHEMBL13653157 0.86 PPARG (0.55) PPARGRXRACYP1A2MAPTMAPK1
SCHEMBL13653161 0.86 PPARG (0.55) PPARGRXRACYP1A2MAPTMAPK1
SCHEMBL13875306 0.85 PPARG (0.60) PPARGRXRACYP1A2MAPTMAPK1
SCHEMBL11882623 0.84 PPARG (0.56) PPARGRXRACYP1A2MAPTMAPK1
SCHEMBL10280515 0.84 PPARG (0.56) PPARGRXRACYP1A2MAPTMAPK1
SCHEMBL11882613 0.84 PPARG (0.56) PPARGRXRACYP1A2MAPTMAPK1
SCHEMBL25300796 0.83 PPARG (0.61) PPARGRXRACYP1A2MAPTMAPK1

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-20200237787-A1 Anti-Inflammatory Compounds and Uses Thereof MEDICON PHARMACEUTICALS, INC. (US) 2020-07-30 — — US disclosed
US-20120316139-A1 ANTI-INFLAMMATORY COMPOUNDS AND USES THEREOF MEDICON PHARMACEUTICALS, INC. 2012-12-13 — — US disclosed
US-20100217028-A1 PROCESS FOR PREPARING NITROOXYALKYL SUBSTITUTED ESTERS OF CARBOXYLIC ACIDS, INTERMEDIATES USEFUL IN SAID PROCESS AND PREPARATION THEREOF NICOX S.A. (FR) 2010-08-26 — — US disclosed
US-7629368-B2 Nitroderivatives as drugs for diseases having an inflammatory basis NICOX S.A. (FR) 2009-12-08 — — US disclosed
US-20090075952-A1 NITRODERVIATIVES AS DRUGS FOR DISEASES HAVING AN INFLAMMATORY BASIS NICOX S.A. 2009-03-19 — — US disclosed
US-20090075952-A1 NITRODERVIATIVES AS DRUGS FOR DISEASES HAVING AN INFLAMMATORY BASIS NICOX S.A. 2009-03-19 — — US disclosed
US-7465803-B2 Nitroderivatives as drugs for diseases having an inflammatory basis NICOX S.A. (FR) 2008-12-16 — — US disclosed
US-7465803-B2 Nitroderivatives as drugs for diseases having an inflammatory basis NICOX S.A. (FR) 2008-12-16 — — US disclosed
US-20080194651-A1 NITRODERIVATIVES AS DRUGS FOR DISEASES HAVING AN INFLAMMATORY BASIS NICOX S.A. 2008-08-14 — — 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 (5 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-20200237787-A1 Anti-Inflammatory Compounds and Uses Thereof TNF, NFKBIA, IL6 PPARG 70/4885RXRA 1124/4885CYP1A2 647/4885
US-20120316139-A1 ANTI-INFLAMMATORY COMPOUNDS AND USES THEREOF NFKBIA, TNF, MPO PPARG 80/4885RXRA 774/4885CYP1A2 659/4885
US-20090075952-A1 NITRODERVIATIVES AS DRUGS FOR DISEASES HAVING AN INFLAMMATORY BASIS NR3C1, NR0B1, NOX1 PPARG 534/4885RXRA 357/4885CYP1A2 48/4885
US-20080194651-A1 NITRODERIVATIVES AS DRUGS FOR DISEASES HAVING AN INFLAMMATORY BASIS NR3C1, NR2E1, CYP2E1 PPARG 537/4885RXRA 303/4885CYP1A2 27/4885
US-20100217028-A1 PROCESS FOR PREPARING NITROOXYALKYL SUBSTITUTED ESTERS OF CARBOXYLIC ACIDS, INTERMEDIATES USEFUL IN SAID PROCESS AND PREPARATION THEREOF CYP2A13, CYP3A43, POR PPARG 813/4885RXRA 720/4885CYP1A2 32/4885

“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.

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