SCHEMBL1901358

SCHEMBL1901358

O=C(CN1CCNCC1)NC1CC1

nearest known ligand 0.84

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 9/20 0.84
CHRM5 P08912 4/20 0.84
CHRM3 P20309 3/20 0.84
CA12 O43570 2/20 0.50
CA1 P00915 2/20 0.50
CA2 P00918 2/20 0.50
CA9 Q16790 2/20 0.50
ALDH1A1 P00352 1/20 0.46
MAPK1 P28482 1/20 0.46
PKM P14618 1/20 0.46
CHRM1 P11229 2/20 0.44
SMYD3 Q9H7B4 1/20 0.44
CHRM2 P08172 1/20 0.44
CHRM4 P08173 1/20 0.44
EPHX1 P07099 1/20 0.44

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
SCHEMBL981182 0.93 SIGMAR1 (0.74) SIGMAR1CHRM5CHRM3CA12CA1
SCHEMBL982065 0.93 SIGMAR1 (0.90) SIGMAR1CHRM5CHRM3CA12CA1
SCHEMBL11627783 0.92 SIGMAR1 (0.72) SIGMAR1CHRM5CHRM3CA12CA1
Esaprazole SCHEMBL931007 0.91 SIGMAR1 (1.00) SIGMAR1CHRM5CHRM3CA12CA1
SCHEMBL976514 0.89 SIGMAR1 (0.68) SIGMAR1CHRM5CHRM3CA12CA1
SCHEMBL13640016 0.89 SIGMAR1 (0.72) SIGMAR1CHRM5CHRM3CA12CA1
SCHEMBL1073695 0.89 SIGMAR1 (0.82) SIGMAR1CHRM5CHRM3CA12CA1
SCHEMBL28391152 0.89 SIGMAR1 (0.72) SIGMAR1CHRM5CHRM3CA12CA1
SCHEMBL976989 0.88 SIGMAR1 (0.67) SIGMAR1CHRM5CHRM3CA12CA1
SCHEMBL12814299 0.87 SIGMAR1 (0.71) SIGMAR1CHRM5CHRM3CA12CA1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9951086-B2 Indazolecarboxamides, processes for their preparation, pharmaceutical preparations comprising them and their use for producing medicaments BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2018-04-24 US disclosed
US-20160311833-A1 NOVEL INDAZOLECARBOXAMIDES, PROCESSES FOR THEIR PREPARATION, PHARMACEUTICAL PREPARATIONS COMPRISING THEM AND THEIR USE FOR PRODUCING MEDICAMENTS BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2016-10-27 US disclosed
US-8513239-B2 Chiral cis-imidazolines HOFFMANN-LA ROCHE INC. (US) 2013-08-20 US disclosed
EP-2203437-B1 CHIRAL CIS-IMIDAZOLINES HOFFMANN LA ROCHE (CH) 2012-11-07 EP disclosed
EP-2325180-A1 Chiral CIS-imidazolines F. Hoffmann-La Roche AG (CH) 2011-05-25 EP disclosed
US-7579368-B2 Cis-imidazolines HOFFMAN-LA ROCHE INC. (US) 2009-08-25 US disclosed
US-7579368-B2 Cis-imidazolines HOFFMAN-LA ROCHE INC. (US) 2009-08-25 US disclosed
US-7579368-B2 Cis-imidazolines HOFFMAN-LA ROCHE INC. (US) 2009-08-25 US disclosed
US-20090111789-A1 CHIRAL CIS-IMIDAZOLINES HOFFMANN-LA ROCHE, INC. 2009-04-30 US disclosed
EP-1861376-A1 CIS-2,4,5-TRIARYL-IMIDAZOLINES AND THEIR USE AS ANTI-CANCER MEDICAMENTS F. Hoffmann-Roche AG (CH) 2007-12-05 EP disclosed
WO-2006097261-A1 CIS-2,4,5-TRIARYL-IMIDAZOLINES AND THEIR USE AS ANTI-CANCER MEDICAMENTS F.HOFFMANN-LA ROCHE AG (CH) 2006-09-21 WO disclosed
WO-2006097261-A1 CIS-2,4,5-TRIARYL-IMIDAZOLINES AND THEIR USE AS ANTI-CANCER MEDICAMENTS F.HOFFMANN-LA ROCHE AG (CH) 2006-09-21 WO disclosed
US-20060211693-A1 Cis-imidazolines FOTOUHI NADER 2006-09-21 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 (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-20060211693-A1 Cis-imidazolines TP53, MDM2, CDC25C SIGMAR1 3877/4885CHRM5 3828/4885CHRM3 2359/4885
US-20090111789-A1 CHIRAL CIS-IMIDAZOLINES FOXM1, CCNE1, H4C1; H4C2; H4C3; H4C4; H4C5; H4C6; H4C8; H4C9; H4C11; H4C12; H4C13; H4C14; H4C15; H4C16 SIGMAR1 408/4885CHRM5 2558/4885CHRM3 2557/4885
US-20160311833-A1 NOVEL INDAZOLECARBOXAMIDES, PROCESSES FOR THEIR PREPARATION, PHARMACEUTICAL PREPARATIONS COMPRISING THEM AND THEIR USE FOR PRODUCING MEDICAMENTS MALT1, APC, UACA SIGMAR1 3729/4885CHRM5 533/4885CHRM3 371/4885

“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.