SCHEMBL4537985

SCHEMBL4537985

COC(=O)c1ccc(NCc2ccc(Cl)cc2)c([N+](=O)[O-])c1

nearest known ligand 0.62

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
MAPT P10636 10/20 0.62
L3MBTL1 Q9Y468 2/20 0.62
TDP1 Q9NUW8 1/20 0.62
ALDH1A1 P00352 3/20 0.53
RAB9A P51151 2/20 0.53
NPC1 O15118 1/20 0.53
PKM P14618 1/20 0.53
CRHBP P24387 1/20 0.53
CRHR2 Q13324 1/20 0.53
PTGER4 P35408 1/20 0.53
LMNA P02545 1/20 0.52
HCAR3 P49019 2/20 0.51
KMT2A Q03164 2/20 0.51
CMA1 P23946 1/20 0.50
POLB P06746 1/20 0.50
MAPK1 P28482 1/20 0.50
MEN1 O00255 1/20 0.49

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
SCHEMBL5361493 0.93 MAPT (0.70) MAPTL3MBTL1TDP1ALDH1A1PKM
SCHEMBL4542148 0.88 LMNA (0.53) MAPTL3MBTL1TDP1ALDH1A1RAB9A
SCHEMBL16713330 0.88 MAPT (0.56) MAPTL3MBTL1TDP1ALDH1A1RAB9A
SCHEMBL12004226 0.88 MAPT (0.56) MAPTALDH1A1RAB9ANPC1PKM
SCHEMBL15687598 0.88 POLB (0.61) MAPTL3MBTL1ALDH1A1RAB9ANPC1
SCHEMBL8024498 0.87 MAPT (0.53) MAPTL3MBTL1TDP1ALDH1A1RAB9A
SCHEMBL31072780 0.85 KMT2A (0.50) MAPTL3MBTL1TDP1ALDH1A1RAB9A
SCHEMBL29343397 0.85 KMT2A (0.50) MAPTL3MBTL1TDP1ALDH1A1RAB9A
SCHEMBL31237090 0.85 MAPT (0.59) MAPTL3MBTL1TDP1ALDH1A1PKM
SCHEMBL2879386 0.84 MAPT (0.60) MAPTL3MBTL1TDP1ALDH1A1RAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2604260-B1 NOVEL HETEROCYCLIC DERIVATIVES AND PHARMACEUTICAL COMPOSITION CONTAINING SAME SHIONOGI & CO (JP) 2017-05-10 EP disclosed
US-20160052892-A1 NOVEL HETEROCYCLIC DERIVATIVE AND PHARMACEUTICAL COMPOSITION COMPRISING THE SAME (AS AMENDED) SHIONOGI & CO (JP) 2016-02-25 US disclosed
US-9212130-B2 Heterocyclic derivative and pharmaceutical composition comprising the same SHIONOGI & CO., LTD. (JP) 2015-12-15 US disclosed
US-9212130-B2 Heterocyclic derivative and pharmaceutical composition comprising the same SHIONOGI & CO., LTD. (JP) 2015-12-15 US disclosed
US-20140249196-A1 N-BENZYLBENZIMIDAZOLE MODULATORS OF PPARG SCRIPPS RESEARCH INSTITUTE, THE 2014-09-04 US disclosed
US-20140249196-A1 N-BENZYLBENZIMIDAZOLE MODULATORS OF PPARG SCRIPPS RESEARCH INSTITUTE, THE 2014-09-04 US disclosed
US-20140249196-A1 N-BENZYLBENZIMIDAZOLE MODULATORS OF PPARG SCRIPPS RESEARCH INSTITUTE, THE 2014-09-04 US disclosed
US-20130225596-A1 NOVEL HETEROCYCLIC DERIVATIVE AND PHARMACEUTICAL COMPOSITION COMPRISING THE SAME (AS AMENDED) SHIONOGI & CO., LTD. (JP) 2013-08-29 US disclosed
EP-2604260-A1 NOVEL HETEROCYCLIC DERIVATIVES AND PHARMACEUTICAL COMPOSITION CONTAINING SAME Shionogi&Co., Ltd. (JP) 2013-06-19 EP disclosed
WO-2009083526-A1 NOVEL COMPOUNDS SMITHKLINE BEECHAM CORPORATION (US) 2009-07-09 WO disclosed
WO-2009083526-A1 NOVEL COMPOUNDS SMITHKLINE BEECHAM CORPORATION (US) 2009-07-09 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 (3 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-20160052892-A1 NOVEL HETEROCYCLIC DERIVATIVE AND PHARMACEUTICAL COMPOSITION COMPRISING THE SAME (AS AMENDED) P2RX3, P2RX6, P2RX2 MAPT 4730/4885L3MBTL1 4820/4885TDP1 4269/4885
US-20130225596-A1 NOVEL HETEROCYCLIC DERIVATIVE AND PHARMACEUTICAL COMPOSITION COMPRISING THE SAME (AS AMENDED) P2RX3, P2RX6, P2RX2 MAPT 4730/4885L3MBTL1 4820/4885TDP1 4269/4885
US-20140249196-A1 N-BENZYLBENZIMIDAZOLE MODULATORS OF PPARG PPARG, CDK5, CDK5R1 MAPT 2787/4885L3MBTL1 3257/4885TDP1 3096/4885

“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.