SCHEMBL580661

SCHEMBL580661

CC(CO)Nc1ccc(C#N)cc1Cl

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PDK1 Q15118 1/20 0.45
PDK2 Q15119 1/20 0.45
PDK3 Q15120 1/20 0.45
PDK4 Q16654 1/20 0.45
IRAK4 Q9NWZ3 2/20 0.40
ABCC9 O60706 1/20 0.39
ABCC8 Q09428 1/20 0.39
KCNJ11 Q14654 1/20 0.39
KCNJ8 Q15842 1/20 0.39
SLC22A12 Q96S37 1/20 0.37
BCL6 P41182 2/20 0.36
MEN1 O00255 2/20 0.36
KMT2A Q03164 2/20 0.36
MCL1 Q07820 1/20 0.36
ACACB O00763 1/20 0.36
FFAR1 O14842 1/20 0.36
CA1 P00915 1/20 0.36
CA14 Q9ULX7 1/20 0.36
AR P10275 3/20 0.35
CXCR2 P25025 1/20 0.35

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
SCHEMBL2814661 0.82 PDK1 (0.47) PDK1PDK2PDK3PDK4ABCC9
SCHEMBL7179367 0.82 KDM4E (0.48) IRAK4ABCC9ABCC8KCNJ11KCNJ8
SCHEMBL7185261 0.82 KDM4E (0.48) IRAK4ABCC9ABCC8KCNJ11KCNJ8
SCHEMBL27573837 0.77 PDK1 (0.44) PDK1PDK2PDK3PDK4ABCC9
SCHEMBL7182036 0.76 KAT2B (0.52) KMT2A
SCHEMBL7190773 0.76 KAT2B (0.52) KMT2A
SCHEMBL11195560 0.75 PDK1 (0.48) PDK1PDK2PDK3PDK4SLC22A12
SCHEMBL11195564 0.75 PDK1 (0.48) PDK1PDK2PDK3PDK4SLC22A12
SCHEMBL988891 0.73 PDK1 (0.50) PDK1PDK2PDK3PDK4SLC22A12
SCHEMBL580057 0.73 HCAR3 (0.50) PDK1PDK2PDK3PDK4BCL6

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 14 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
CN-101103022-B New carboxylic acid amide used as XA inhititor BOEHRINGER INGELHEIM INT 2012-06-27 CN 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-7371743-B2 Carboxylic acid amides, the preparation thereof and their use as medicaments BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-05-13 US disclosed
CN-101103022-A New carboxylic acid amide used as XA inhititor BOEHRINGER INGELHEIM PHARMA (DE) 2008-01-09 CN disclosed
EP-1771441-A1 NOVEL CARBOXAMIDES FOR USE AS XA INHIBITORS Boehringer Ingelheim International GmbH (DE) 2007-04-11 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

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-20080146539-A1 NEW CARBOXYLIC ACID AMIDES, THE PREPARATION THEREOF AND THEIR USE AS MEDICAMENTS OAT, ASS1, OTC PDK1 1788/4885PDK2 926/4885PDK3 1357/4885
US-20110077236-A1 NEW CARBOXYLIC ACID AMIDES, THE PREPARATION THEREOF AND THEIR USE AS MEDICAMENTS OAT, ASS1, OTC PDK1 1788/4885PDK2 926/4885PDK3 1357/4885
US-20130237522-A1 CARBOXYLIC ACID AMIDES, THE PREPARATION THEREOF AND THEIR USE AS MEDICAMENTS ASS1, GOT1, OAT PDK1 1976/4885PDK2 1116/4885PDK3 1656/4885
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 PDK1 1731/4885PDK2 1823/4885PDK3 1807/4885

“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.