SCHEMBL1381850

SCHEMBL1381850

CC(c1ccccc1)c1cncc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c1

nearest known ligand 0.48

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
TPSAB1 Q15661 7/20 0.48
KCNH2 Q12809 3/20 0.48
CYP2C9 P11712 3/20 0.48
CYP2C19 P33261 2/20 0.48
MGLL Q99685 1/20 0.38
PARP10 Q53GL7 1/20 0.38
MEN1 O00255 2/20 0.37
KMT2A Q03164 2/20 0.37
SLC9A1 P19634 1/20 0.37
ROCK2 O75116 1/20 0.37
PRKG1 Q13976 1/20 0.37
PRKAB2 O43741 1/20 0.37
PRKAG1 P54619 1/20 0.37
PRKAA2 P54646 1/20 0.37
PRKAA1 Q13131 1/20 0.37
PRKAG3 Q9UGI9 1/20 0.37
PRKAG2 Q9UGJ0 1/20 0.37
PRKAB1 Q9Y478 1/20 0.37

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
Hydrochloric Acid SCHEMBL4414526 0.99 TPSAB1 (0.48) TPSAB1KCNH2CYP2C9CYP2C19MGLL
SCHEMBL7019472 0.90 MGLL (0.41) TPSAB1KCNH2CYP2C9CYP2C19MGLL
SCHEMBL1380986 0.90 MGLL (0.39) TPSAB1KCNH2CYP2C9CYP2C19MGLL
Hydrochloric Acid SCHEMBL4401939 0.90 MGLL (0.38) TPSAB1KCNH2CYP2C9CYP2C19MGLL
Hydrochloric Acid SCHEMBL4404742 0.90 MGLL (0.40) TPSAB1KCNH2CYP2C9CYP2C19MGLL
Hydrochloric Acid SCHEMBL4404465 0.84 TPSAB1 (0.51) TPSAB1
SCHEMBL1381851 0.84 TPSAB1 (0.51) TPSAB1KCNH2CYP2C9CYP2C19MGLL
Hydrochloric Acid SCHEMBL4406545 0.83 TLR9 (0.40) TPSAB1KCNH2MGLL
Hydrochloric Acid SCHEMBL4395981 0.83 TPSAB1 (0.41) TPSAB1MGLL
Hydrochloric Acid SCHEMBL6486065 0.83 TPSAB1 (0.50) TPSAB1KCNH2CYP2C9CYP2C19PARP10

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
JP-4796732-B2 2011-10-19 JP claimed
EP-1296972-B1 ARYLMETHYLAMINE DERIVATIVES FOR USE AS TRYPTASE INHIBITORS AVENTIS PHARMA INC (US) 2009-12-23 EP claimed
US-6977263-B2 Chemical compounds AVENTIS PHARMACEUTICALS INC. (US) 2005-12-20 US claimed
US-20050228018-A1 Chemical compounds AVENTIS PHARMACEUTICALS INC. (US) 2005-10-13 US claimed
US-20030187020-A1 Chemical compounds AVENTISUB LLC 2003-10-02 US claimed
EP-1296972-A1 ARYLMETHYLAMINE DERIVATIVES FOR USE AS TRYPTASE INHIBITORS Aventis Pharmaceuticals Inc. (US) 2003-04-02 EP claimed
WO-2001090101-A1 ARYLMETHYLAMINE DERIVATIVES FOR USE AS TRYPTASE INHIBITORS AVENTIS PHARMACEUTICALS INC. (US) 2001-11-29 WO claimed
EP-1296972-B1 ARYLMETHYLAMINE DERIVATIVES FOR USE AS TRYPTASE INHIBITORS AVENTIS PHARMA INC (US) 2009-12-23 EP disclosed
US-6977263-B2 Chemical compounds AVENTIS PHARMACEUTICALS INC. (US) 2005-12-20 US disclosed
US-20050228018-A1 Chemical compounds AVENTIS PHARMACEUTICALS INC. (US) 2005-10-13 US disclosed
EP-1296972-A1 ARYLMETHYLAMINE DERIVATIVES FOR USE AS TRYPTASE INHIBITORS Aventis Pharmaceuticals Inc. (US) 2003-04-02 EP disclosed
WO-2001090101-A1 ARYLMETHYLAMINE DERIVATIVES FOR USE AS TRYPTASE INHIBITORS AVENTIS PHARMACEUTICALS INC. (US) 2001-11-29 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 (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-20050228018-A1 Chemical compounds CMA1, TPSB2, TPSG1 TPSAB1 4/4885KCNH2 2745/4885CYP2C9 1908/4885
US-20030187020-A1 Chemical compounds CMA1, TPSB2, TPSG1 TPSAB1 4/4885KCNH2 2745/4885CYP2C9 1908/4885

“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.