SCHEMBL2690381

SCHEMBL2690381

Cc1nc(N)c(C)c(N)c1[N+](=O)[O-]

nearest known ligand 0.44

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
MAPT P10636 8/20 0.44
HTT P42858 4/20 0.44
PKM P14618 2/20 0.43
ALDH1A1 P00352 6/20 0.37
TP53 P04637 1/20 0.37
LMNA P02545 4/20 0.36
SMN1; SMN2 Q16637 2/20 0.36
NPSR1 Q6W5P4 2/20 0.36
RECQL P46063 1/20 0.36
NPC1 O15118 1/20 0.36
GAA P10253 1/20 0.36
RAB9A P51151 1/20 0.36
MEN1 O00255 1/20 0.35
KMT2A Q03164 1/20 0.35
TDP1 Q9NUW8 1/20 0.33
KDM4E B2RXH2 1/20 0.33
POLB P06746 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
SCHEMBL3674616 0.88 PKM (0.46) MAPTHTTPKMALDH1A1LMNA
SCHEMBL9202861 0.82 PKM (0.44) MAPTHTTPKMALDH1A1LMNA
SCHEMBL3667953 0.78 PKM (0.44) MAPTHTTPKMALDH1A1TP53
SCHEMBL28306158 0.77 PKM (0.41) MAPTHTTPKMALDH1A1TP53
SCHEMBL3876185 0.76 PKM (0.41) MAPTHTTPKMALDH1A1TP53
SCHEMBL11834710 0.74 PKM (0.44) MAPTHTTPKMALDH1A1TP53
SCHEMBL8358007 0.74 PKM (0.39) MAPTHTTPKMALDH1A1TP53
SCHEMBL9465187 0.73 PKM (0.44) MAPTHTTPKMALDH1A1LMNA
SCHEMBL29242779 0.73 PKM (0.42) MAPTHTTPKMALDH1A1TP53
SCHEMBL1625081 0.73 LMNA (0.55) MAPTHTTPKMALDH1A1TP53

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
US-8815895-B2 Mediators of hedgehog signaling pathways, compositions and uses related hereto CURIS, INC. (US) 2014-08-26 US disclosed
EP-1807074-B1 MEDIATORS OF HEDGEHOG SIGNALING PATHWAYS, COMPOSITIONS AND USES RELATED THERETO CURIS INC (US) 2013-10-23 EP disclosed
US-20130217664-A1 NOVEL COMPOUNDS USEFUL FOR THE TREATMENT OF DEGENERATIVE AND INFLAMMATORY DISEASES GALAPAGOS NV (BE) 2013-08-22 US disclosed
WO-2013117645-A1 IMIDAZO [4, 5 -C] PYRIDINE DERIVATIVES USEFUL FOR THE TREATMENT OF DEGENERATIVE AND INFLAMMATORY DISEASES GALAPAGOS NV (BE) 2013-08-15 WO disclosed
US-20120283258-A1 MEDIATORS OF HEDGEHOG SIGNALING PATHWAYS, COMPOSITIONS AND USES RELATED HERETO CURIS, INC. (US) 2012-11-08 US disclosed
US-8168653-B2 Mediators of hedgehog signaling pathways, compositions and uses related thereto CURIS, INC. (US) 2012-05-01 US disclosed
US-20100317660-A1 Mediators of hedgehog signaling pathways, compositions and uses related thereto GUICHERIT OIVIN M 2010-12-16 US disclosed
US-7816369-B2 hedgehog genes antagonists such as N-[5-(1H-benzimidazol-2-yl)-6-chloropyridin-3-yl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide, used as anticarcinogenic or antitumor agents CURIS, INC. (US) 2010-10-19 US disclosed
US-20090012082-A1 hedgehog genes antagonists such as N-[5-(1H-benzimidazol-2-yl)-6-chloropyridin-3-yl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide, used as anticarcinogenic or antitumor agents CURIS, INC. (US) 2009-01-08 US disclosed
EP-1807074-A1 MEDIATORS OF HEDGEHOG SIGNALING PATHWAYS, COMPOSITIONS AND USES RELATED THERETO Curis, Inc. (US) 2007-07-18 EP disclosed
WO-2006050506-A1 MEDIATORS OF HEDGEHOG SIGNALING PATHWAYS, COMPOSITIONS AND USES RELATED THERETO CURIS, INC. (US) 2006-05-11 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-20100317660-A1 Mediators of hedgehog signaling pathways, compositions and uses related thereto SHH, SMO, GLI1 MAPT 4763/4885HTT 3532/4885PKM 4560/4885
US-20130217664-A1 NOVEL COMPOUNDS USEFUL FOR THE TREATMENT OF DEGENERATIVE AND INFLAMMATORY DISEASES JAK1, IL6, JAK3 MAPT 4801/4885HTT 1693/4885PKM 848/4885
US-20090012082-A1 hedgehog genes antagonists such as N-[5-(1H-benzimidazol-2-yl)-6-chloropyridin-3-yl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide, used as anticarcinogenic or antitumor agents GLI1, SHH, SMO MAPT 4799/4885HTT 2597/4885PKM 4707/4885
US-20120283258-A1 MEDIATORS OF HEDGEHOG SIGNALING PATHWAYS, COMPOSITIONS AND USES RELATED HERETO SHH, SMO, GLI1 MAPT 4728/4885HTT 3163/4885PKM 4566/4885

“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.