SCHEMBL175022

SCHEMBL175022

CCCOc1ccc(I)c(C#N)c1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ACACB O00763 3/20 0.42
MAOB P27338 3/20 0.41
KMT2A Q03164 1/20 0.41
CA12 O43570 2/20 0.39
CA1 P00915 2/20 0.39
CA2 P00918 2/20 0.39
CA7 P43166 2/20 0.39
CA9 Q16790 2/20 0.39
MAOA P21397 2/20 0.39
CA6 P23280 1/20 0.39
CA5A P35218 1/20 0.39
CA14 Q9ULX7 1/20 0.39
CA5B Q9Y2D0 1/20 0.39
LTA4H P09960 1/20 0.39
MAPT P10636 2/20 0.38
FGFR1 P11362 1/20 0.38
GLA P06280 1/20 0.38
PLA2G7 Q13093 1/20 0.36
KDM4E B2RXH2 1/20 0.36
ALDH1A1 P00352 1/20 0.36

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
SCHEMBL13482321 0.84 MAOB (0.56) ACACBMAOBKMT2ACA12CA1
SCHEMBL7356604 0.81 PTGS1 (0.45) ACACBMAOBKMT2ACA12CA1
SCHEMBL10187145 0.80 MAPT (0.48) ACACBMAOBKMT2ACA12CA1
SCHEMBL1697625 0.80 MAOB (0.45) ACACBMAOBKMT2ACA12CA1
SCHEMBL14999399 0.80 PLA2G7 (0.53) ACACBPLA2G7
SCHEMBL13822619 0.77 MAOB (0.56) ACACBMAOBMAOALTA4HKDM4E
SCHEMBL14849728 0.77 MEN1 (0.45) MAOBKMT2AMAOAMAPTGLA
SCHEMBL30580547 0.77 AR (0.50) ACACBMAOBKMT2AKDM4E
SCHEMBL13481174 0.77 CYP11B1 (0.51) ACACBMAOBKMT2APLA2G7
SCHEMBL11790185 0.77 MAPT (0.51) ACACBMAOBKMT2ACA12CA1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2611771-B1 SUBSTITUTED HETEROARYL- AND ARYLALKYNYL BENZENE DERIVATIVES AS ACC-INHIBITORS FOR THE TREATMENT OF METABOLIC DISEASES BOEHRINGER INGELHEIM INT (DE) 2016-11-23 EP disclosed
EP-2611771-B1 SUBSTITUTED HETEROARYL- AND ARYLALKYNYL BENZENE DERIVATIVES AS ACC-INHIBITORS FOR THE TREATMENT OF METABOLIC DISEASES BOEHRINGER INGELHEIM INT (DE) 2016-11-23 EP disclosed
EP-2614054-B1 ETHYNE DERIVATIVES, PHARMACEUTICAL COMPOSITIONS AND USES THEREOF BOEHRINGER INGELHEIM INT (DE) 2014-11-19 EP disclosed
US-8877754-B2 Compounds, pharmaceutical compositions and uses thereof BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-11-04 US disclosed
US-8877754-B2 Compounds, pharmaceutical compositions and uses thereof BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-11-04 US disclosed
US-8877754-B2 Compounds, pharmaceutical compositions and uses thereof BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-11-04 US disclosed
US-8835472-B2 Compounds, pharmaceutical compositions and uses thereof BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-09-16 US disclosed
US-8835472-B2 Compounds, pharmaceutical compositions and uses thereof BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-09-16 US disclosed
US-8835472-B2 Compounds, pharmaceutical compositions and uses thereof BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-09-16 US disclosed
EP-2611771-A1 NEW COMPOUNDS, PHARMACEUTICAL COMPOSITIONS AND USES THEREOF Boehringer Ingelheim International GmbH (DE) 2013-07-10 EP disclosed
WO-2013079668-A1 PIPERIDINE DERIVATIVES, PHARMACEUTICAL COMPOSITIONS AND USES THEREOF BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-06-06 WO disclosed
US-20120214782-A1 New compounds, pharmaceutical compositions and uses thereof BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-08-23 US disclosed
US-20120214782-A1 New compounds, pharmaceutical compositions and uses thereof BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-08-23 US disclosed
US-20120214785-A1 New compounds, pharmaceutical compositions and uses thereof BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-08-23 US disclosed
US-20120214782-A1 New compounds, pharmaceutical compositions and uses thereof BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-08-23 US disclosed
US-20120214785-A1 New compounds, pharmaceutical compositions and uses thereof BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-08-23 US disclosed
WO-2012032014-A1 ETHYNE DERIVATIVES, PHARMACEUTICAL COMPOSITIONS AND USES THEREOF BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-03-15 WO disclosed
WO-2012028676-A1 NEW COMPOUNDS, PHARMACEUTICAL COMPOSITIONS AND USES THEREOF BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-03-08 WO disclosed
WO-2012028676-A1 NEW COMPOUNDS, PHARMACEUTICAL COMPOSITIONS AND USES THEREOF BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-03-08 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 (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-20120214785-A1 New compounds, pharmaceutical compositions and uses thereof ABCG2, PGA5, PDE6G ACACB 2257/4885MAOB 676/4885KMT2A 4647/4885
US-20120214782-A1 New compounds, pharmaceutical compositions and uses thereof ABCG2, PGA5, PDE6G ACACB 2257/4885MAOB 676/4885KMT2A 4647/4885

“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.