SCHEMBL1028170

SCHEMBL1028170

Cc1cc2[nH]nc(I)c2cc1[N+](=O)[O-]

nearest known ligand 0.38

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
TSHR P16473 4/20 0.38
ALDH1A1 P00352 1/20 0.38
CYP3A4 P08684 1/20 0.38
RECQL P46063 1/20 0.38
GAA P10253 2/20 0.37
MAPT P10636 1/20 0.36
MEN1 O00255 3/20 0.35
KMT2A Q03164 3/20 0.35
AURKA O14965 1/20 0.34
AURKB Q96GD4 1/20 0.34
HSD17B10 Q99714 1/20 0.34
CYP1A2 P05177 1/20 0.34
NOS1 P29475 1/20 0.34
TDP1 Q9NUW8 1/20 0.34
KDM4E B2RXH2 1/20 0.33

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
SCHEMBL1025990 0.95 GAA (0.37) TSHRALDH1A1CYP3A4RECQLGAA
SCHEMBL18216944 0.83 ADORA2A (0.45) TSHRALDH1A1CYP3A4RECQLGAA
SCHEMBL4143975 0.83 VCAM1 (0.39) TSHRALDH1A1CYP3A4RECQLGAA
SCHEMBL1199907 0.81 CYP1A2 (0.41) TSHRALDH1A1CYP3A4RECQLGAA
SCHEMBL31620407 0.80 MAPT (0.42) TSHRALDH1A1CYP3A4MAPTMEN1
SCHEMBL16213282 0.79 TYMS (0.40) TSHRALDH1A1CYP3A4GAAMAPT
SCHEMBL31574827 0.79 NQO2 (0.46) ALDH1A1CYP3A4MAPTMEN1KMT2A
SCHEMBL10151125 0.79 ADORA2A (0.44) TSHRALDH1A1CYP3A4RECQLGAA
SCHEMBL16620326 0.76 CYP1A2 (0.40) TSHRALDH1A1CYP3A4RECQLGAA
SCHEMBL4008191 0.76 HPGD (0.62) ALDH1A1GAAMAPTMEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8513235-B2 Homocysteine synthase inhibitor MITSUBISHI TANABE PHARMA CORPORATION (JP) 2013-08-20 US disclosed
EP-2486925-A1 THERAPEUTIC AGENT FOR CEREBRAL INFARCTION Mitsubishi Tanabe Pharma Corporation (JP) 2012-08-15 EP disclosed
US-20120196824-A1 THERAPEUTIC AGENT FOR CEREBRAL INFARCTION MITSUBISHI TANABE PHARMA CORPORATION (JP) 2012-08-02 US disclosed
CN-102056894-A Homocysteine synthase inhibitor MITSUBISHI TANABE PHARMA CORP 2011-05-11 CN disclosed
US-20110034440-A1 HOMOCYSTEINE SYNTHASE INHIBITOR MITSUBISHI TANABE PHARMA CORPORATION (JP) 2011-02-10 US disclosed
EP-2275404-A1 HOMOCYSTEINE SYNTHASE INHIBITOR Mitsubishi Tanabe Pharma Corporation (JP) 2011-01-19 EP 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 (2 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-20120196824-A1 THERAPEUTIC AGENT FOR CEREBRAL INFARCTION FABP7, TIMP3, MMP11 TSHR 4241/4885ALDH1A1 180/4885CYP3A4 4574/4885
US-20110034440-A1 HOMOCYSTEINE SYNTHASE INHIBITOR BHMT, CBS, BHMT2 TSHR 2667/4885ALDH1A1 600/4885CYP3A4 1270/4885

“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.