SCHEMBL1996019

SCHEMBL1996019

Cc1ccc(SSSc2ccc(C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1

nearest known ligand 0.60

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.60
CYP3A4 P08684 1/20 0.60
SLC6A2 P23975 1/20 0.49
SLC6A4 P31645 1/20 0.49
SLC6A3 Q01959 1/20 0.49
MAPT P10636 5/20 0.47
ALDH1A1 P00352 3/20 0.47
TXNRD1 Q16881 1/20 0.46
TXNRD3 Q86VQ6 1/20 0.46
TXNRD2 Q9NNW7 1/20 0.46
LMNA P02545 3/20 0.46
GPR35 Q9HC97 1/20 0.46
MEN1 O00255 2/20 0.43
KMT2A Q03164 2/20 0.43
ALOX12 P18054 1/20 0.43
HTT P42858 1/20 0.43
NPSR1 Q6W5P4 1/20 0.43
KAT2B Q92831 2/20 0.42
TDP1 Q9NUW8 1/20 0.42
L3MBTL1 Q9Y468 1/20 0.41

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
SCHEMBL2749806 0.92 TSHR (0.64) TSHRCYP3A4SLC6A2SLC6A4SLC6A3
SCHEMBL6981020 0.86 TSHR (0.56) TSHRCYP3A4SLC6A2SLC6A4SLC6A3
SCHEMBL7597811 0.83 TSHR (0.62) TSHRCYP3A4SLC6A2SLC6A4SLC6A3
SCHEMBL2749808 0.81 TSHR (0.60) TSHRCYP3A4SLC6A2SLC6A4SLC6A3
SCHEMBL19759816 0.79 MAPK1 (0.56) TSHRCYP3A4MAPTALDH1A1TXNRD1
SCHEMBL2959825 0.79 MAPT (0.71) TSHRCYP3A4SLC6A2SLC6A4SLC6A3
SCHEMBL282648 0.79 TSHR (0.56) TSHRCYP3A4SLC6A2SLC6A4SLC6A3
SCHEMBL21445768 0.77 TSHR (0.55) TSHRCYP3A4SLC6A2SLC6A4SLC6A3
SCHEMBL9639830 0.76 TSHR (0.53) TSHRCYP3A4SLC6A2SLC6A4SLC6A3
SCHEMBL810289 0.76 PDE7A (0.68) TSHRCYP3A4SLC6A2SLC6A4SLC6A3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7968567-B2 Compounds for the modulation of PPARγ activity AMGEN INC. (US) 2011-06-28 US disclosed
US-7960408-B2 Quinolinyl and benzothiazolyl modulators AMGEN INC. (US) 2011-06-14 US disclosed
US-20100113522-A1 COMPOUNDS FOR THE MODULATION OF PPARgamma ACTIVITY AMGEN INC. (US) 2010-05-06 US disclosed
US-7626033-B2 Compounds for the modulation of PPARγ activity AMGEN INC. (US) 2009-12-01 US disclosed
US-7601841-B2 Quinolinyl and benzothiazolyl modulators AMGEN INC. (US) 2009-10-13 US disclosed
US-20090221635-A1 QUINOLINYL AND BENZOTHIAZOLYL MODULATORS AMGEN INC. (US) 2009-09-03 US disclosed
US-20060264481-A1 Therapeutic modulation of PPARgamma activity AMGEN INC. (US) 2006-11-23 US disclosed
EP-1296967-B1 BENZOTHIAZOLYL PPAR-GAMMA MODULATORS AMGEN INC (US) 2006-05-31 EP disclosed
US-7041691-B1 Compounds for the modulation of PPARγ activity AMGEN INC. (US) 2006-05-09 US disclosed
US-20050250820-A1 Therapeutic modulation of PPARgamma activity AMGEN INC. (US) 2005-11-10 US disclosed
US-20040248882-A1 Noninsulin dependent diabetes, obesity, hypercholesterolemia, inflammatory disorders; reduced side effects; such as 5-(4-acetylbenzenesulfonamido-2-fluorophenoxy)-3-chloropyridine TULARIK INC. 2004-12-09 US disclosed
US-20040176409-A1 Quinolinyl and benzothiazolyl modulators TULARIK INC 2004-09-09 US disclosed
US-6770648-B2 ANTIDIABETIC AGENTS TULARIK INC. 2004-08-03 US disclosed
US-20030171399-A1 Quinolinyl and benzothiazolyl modulators TULARIK INC. 2003-09-11 US disclosed
US-20030139390-A1 Compounds for the modulation of PPARgamma activity TULARIK INC. 2003-07-24 US disclosed
US-6583157-B2 Peroxisome proliferator-activated receptors antagonists; antiinflammatory agents and treating metabolic disorders TULARIK INC. 2003-06-24 US disclosed
EP-1296967-A1 QUINOLINYL AND BENZOTHIAZOLYL PPAR-GAMMA MODULATORS Tularik Inc. (US) 2003-04-02 EP disclosed
US-20020169185-A1 QUINOLINYL AND BENZOTHIAZOLYL MODULATORS AMGEN INC. 2002-11-14 US disclosed
WO-2002000633-A1 QUINOLINYL AND BENZOTHIAZOLYL PPAR-GAMMA MODULATORS TULARIK INC. (US) 2002-01-03 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 (9 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-20050250820-A1 Therapeutic modulation of PPARgamma activity PPARG, PPARA, PPARD TSHR 653/4885CYP3A4 1649/4885SLC6A2 4794/4885
US-20060264481-A1 Therapeutic modulation of PPARgamma activity PPARG, PPARA, PPARD TSHR 653/4885CYP3A4 1649/4885SLC6A2 4794/4885
US-20030139390-A1 Compounds for the modulation of PPARgamma activity PPARG, PPARA, PPARD TSHR 645/4885CYP3A4 1153/4885SLC6A2 4745/4885
US-20040176409-A1 Quinolinyl and benzothiazolyl modulators PPARA, PPARG, PPARD TSHR 1335/4885CYP3A4 675/4885SLC6A2 3880/4885
US-20100113522-A1 COMPOUNDS FOR THE MODULATION OF PPARgamma ACTIVITY PPARG, PPARA, PPARD TSHR 721/4885CYP3A4 1165/4885SLC6A2 4794/4885
US-20030171399-A1 Quinolinyl and benzothiazolyl modulators PPARA, PPARG, PPARD TSHR 1335/4885CYP3A4 675/4885SLC6A2 3880/4885
US-20020169185-A1 QUINOLINYL AND BENZOTHIAZOLYL MODULATORS PPARA, PPARG, PPARD TSHR 1335/4885CYP3A4 675/4885SLC6A2 3880/4885
US-20040248882-A1 Noninsulin dependent diabetes, obesity, hypercholesterolemia, inflammatory disorders; reduced side effects; such as 5-(4-acetylbenzenesulfonamido-2-fluorophenoxy)-3-chloropyridine PPARD, PPARG, PPARA TSHR 2689/4885CYP3A4 167/4885SLC6A2 4376/4885
US-20090221635-A1 QUINOLINYL AND BENZOTHIAZOLYL MODULATORS PPARG, PPARA, PPARD TSHR 1433/4885CYP3A4 772/4885SLC6A2 4232/4885

“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.