SCHEMBL580331

SCHEMBL580331

CC[C@H](N)c1nc2cc(Cl)ccc2[nH]1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TAAR1 Q96RJ0 1/20 0.46
SCN10A Q9Y5Y9 6/20 0.45
CYP1A2 P05177 1/20 0.40
S1PR4 O95977 1/20 0.40
S1PR1 P21453 1/20 0.40
S1PR5 Q9H228 1/20 0.40
HTR2A P28223 1/20 0.40
HRH4 Q9H3N8 2/20 0.39
AAK1 Q2M2I8 3/20 0.39
ALDH1A1 P00352 1/20 0.38
HTR3E A5X5Y0 1/20 0.38
HTR3B O95264 1/20 0.38
HTR3A P46098 1/20 0.38
BACE1 P56817 1/20 0.38
HTR3D Q70Z44 1/20 0.38
HTR3C Q8WXA8 1/20 0.38
KDM4E B2RXH2 1/20 0.38
RAB9A P51151 1/20 0.38
GAA P10253 1/20 0.38
LOXL2 Q9Y4K0 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
SCHEMBL5110667 0.88 SCN10A (0.56) TAAR1SCN10ACYP1A2S1PR4S1PR1
SCHEMBL5110751 0.86 TAAR1 (0.42) TAAR1SCN10ACYP1A2S1PR4S1PR1
SCHEMBL6525600 0.86 TAAR1 (0.42) TAAR1SCN10ACYP1A2S1PR4S1PR1
SCHEMBL5104035 0.86 TAAR1 (0.42) TAAR1SCN10ACYP1A2S1PR4S1PR1
SCHEMBL5111130 0.85 TAAR1 (0.65) TAAR1AAK1
SCHEMBL5110212 0.85 TAAR1 (0.43) TAAR1SCN10ACYP1A2S1PR4S1PR1
SCHEMBL5101032 0.85 SCN10A (0.53) TAAR1SCN10ACYP1A2S1PR4S1PR1
SCHEMBL4149209 0.85 SCN10A (0.53) TAAR1SCN10ACYP1A2S1PR4S1PR1
SCHEMBL5100732 0.85 SCN10A (0.53) TAAR1SCN10ACYP1A2S1PR4S1PR1
SCHEMBL583539 0.84 TAAR1 (0.43) TAAR1SCN10ACYP1A2HRH4AAK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8791103-B2 Carboxylic acid amides, the preparation thereof and their use as medicaments BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-07-29 US disclosed
US-20130237522-A1 CARBOXYLIC ACID AMIDES, THE PREPARATION THEREOF AND THEIR USE AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-09-12 US disclosed
US-8445525-B2 Carboxylic acid amides, the preparation thereof and their use as medicaments BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-05-21 US disclosed
EP-1771441-B8 NOVEL CARBOXAMIDES FOR USE AS XA INHIBITORS BOEHRINGER INGELHEIM INT (DE) 2012-02-15 EP disclosed
EP-1771441-B1 NOVEL CARBOXAMIDES FOR USE AS XA INHIBITORS BOEHRINGER INGELHEIM INT (DE) 2011-08-17 EP disclosed
US-7947700-B2 Factor Xa or related serine protease inhibitors; such as 3-chloro-N-[1-(5-chloro-1H-benzimidazol-2-yl)-ethyl]-4-(1,4-diazepan-1-yl)benzamide BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-05-24 US disclosed
US-20110077236-A1 NEW CARBOXYLIC ACID AMIDES, THE PREPARATION THEREOF AND THEIR USE AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-03-31 US disclosed
US-20080146539-A1 NEW CARBOXYLIC ACID AMIDES, THE PREPARATION THEREOF AND THEIR USE AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-06-19 US disclosed
US-20080132496-A1 CARBOXYLIC ACID AMIDES, THE PREPARATION THEREOF, AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2008-06-05 US disclosed
US-7371743-B2 Carboxylic acid amides, the preparation thereof and their use as medicaments BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-05-13 US disclosed
US-7326791-B2 Carboxylic acid amides, the preparation thereof, and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA GMBH & CO., KG (DE) 2008-02-05 US disclosed
EP-1771441-A1 NOVEL CARBOXAMIDES FOR USE AS XA INHIBITORS Boehringer Ingelheim International GmbH (DE) 2007-04-11 EP disclosed
EP-1575925-A1 NOVEL CARBOXAMIDES, THE PRODUCTION AND USE THEREOF AS MEDICAMENTS Boehringer Ingelheim International GmbH (DE) 2005-09-21 EP disclosed
US-20050203078-A1 Inhibitors of factor Xa or related serine proteases; thrombosis; benzamide derivatives with benzimidazole, indole or imidazo(1,2-a)pyridine rings; e.g. 4-(azepan-2-on-1-yl)-N-[(1R)-1-(5-chloro-1H-benzimidazol-2-yl)-2-methoxy-ethyl]-3-methyl-benzamide BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-09-15 US disclosed
WO-2005082895-A1 NOVEL CARBOXAMIDES FOR USE AS XA INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-09-09 WO disclosed
WO-2004056784-A1 NOVEL CARBOXAMIDES, THE PRODUCTION AND USE THEREOF AS MEDICAMENTS BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2004-07-08 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 (5 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-20080132496-A1 CARBOXYLIC ACID AMIDES, THE PREPARATION THEREOF, AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS F12, F11, F2 TAAR1 745/4885SCN10A 1465/4885CYP1A2 48/4885
US-20080146539-A1 NEW CARBOXYLIC ACID AMIDES, THE PREPARATION THEREOF AND THEIR USE AS MEDICAMENTS OAT, ASS1, OTC TAAR1 204/4885SCN10A 2153/4885CYP1A2 178/4885
US-20110077236-A1 NEW CARBOXYLIC ACID AMIDES, THE PREPARATION THEREOF AND THEIR USE AS MEDICAMENTS OAT, ASS1, OTC TAAR1 204/4885SCN10A 2153/4885CYP1A2 178/4885
US-20130237522-A1 CARBOXYLIC ACID AMIDES, THE PREPARATION THEREOF AND THEIR USE AS MEDICAMENTS ASS1, GOT1, OAT TAAR1 142/4885SCN10A 2513/4885CYP1A2 211/4885
US-20050203078-A1 Inhibitors of factor Xa or related serine proteases; thrombosis; benzamide derivatives with benzimidazole, indole or imidazo(1,2-a)pyridine rings; e.g. 4-(azepan-2-on-1-yl)-N-[(1R)-1-(5-chloro-1H-benzimidazol-2-yl)-2-methoxy-ethyl]-3-methyl-benzamide F12, TFPI, F11 TAAR1 1007/4885SCN10A 2234/4885CYP1A2 312/4885

“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.