SCHEMBL1036436

SCHEMBL1036436

COc1ccc(-c2n[nH]c(C)n2)cc1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HDAC3 O15379 1/20 0.53
HDAC6 Q9UBN7 1/20 0.53
NCOR2 Q9Y618 1/20 0.53
AOC3 Q16853 2/20 0.52
XDH P47989 1/20 0.50
KDM4E B2RXH2 2/20 0.49
CLK4 Q9HAZ1 1/20 0.48
MEN1 O00255 1/20 0.47
KMT2A Q03164 1/20 0.47
MAPT P10636 3/20 0.47
TP53 P04637 1/20 0.47
ROCK2 O75116 1/20 0.47
GRK2 P25098 1/20 0.47
NPC1 O15118 2/20 0.46
RAB9A P51151 2/20 0.46
SMN1; SMN2 Q16637 1/20 0.46
NPSR1 Q6W5P4 1/20 0.46
MAPK1 P28482 1/20 0.46
LMNA P02545 1/20 0.45
DYRK1A Q13627 1/20 0.45

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
SCHEMBL11197734 0.87 ALDH1A1 (0.54) KMT2AMAPTTP53NPC1RAB9A
SCHEMBL26107873 0.86 HDAC3 (0.65) HDAC3HDAC6NCOR2AOC3NPC1
SCHEMBL15117068 0.81 KDM4E (0.67) XDHKDM4ECLK4MEN1KMT2A
SCHEMBL1039187 0.80 NR1H2 (0.59) HDAC3HDAC6NCOR2AOC3KDM4E
SCHEMBL2485799 0.80 XDH (0.49) XDHKDM4ECLK4MEN1KMT2A
SCHEMBL19127978 0.80 KDM4E (0.56) XDHKDM4ECLK4MEN1KMT2A
SCHEMBL1041941 0.77 ROCK2 (0.57) AOC3XDHKDM4ECLK4MEN1
SCHEMBL15299350 0.77 HDAC3 (0.60) HDAC3HDAC6NCOR2AOC3MEN1
SCHEMBL4859334 0.77 NR1H2 (0.56) HDAC3HDAC6NCOR2AOC3MEN1
SCHEMBL1040640 0.77 HDAC3 (0.56) HDAC3HDAC6NCOR2AOC3KDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1853596-B1 NOVEL, LONG-ACTING BETAMIMETICS FOR TREATING RESPIRATORY DISEASES BOEHRINGER INGELHEIM INT (DE) 2011-01-26 EP disclosed
US-20100222336-A1 SINGLE ENANTIOMER BETA-AGONISTS, METHODS FOR THE PRODUCTION THEREOF AND THE USE THEREOF AS MEDICATION BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-02 US disclosed
US-20090324510-A1 DRUG COMBINATIONS FOR THE TREATMENT OF RESPIRATORY TRACT DISEASES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-12-31 US disclosed
EP-2057152-A1 SINGLE ENANTIOMER BETA-AGONISTS, METHODS FOR THE PRODUCTION THEREOF AND THE USE THEREOF AS MEDICATION Boehringer Ingelheim International GmbH (DE) 2009-05-13 EP disclosed
EP-2051714-A1 DRUG COMBINATIONS FOR THE TREATMENT OF RESPIRATORY TRACT DISEASES Boehringer Ingelheim International GmbH (DE) 2009-04-29 EP disclosed
US-7423036-B2 Long-acting betamimetics for the treatment of respiratory complaints BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-09-09 US disclosed
WO-2008017637-A1 DRUG COMBINATIONS FOR THE TREATMENT OF RESPIRATORY TRACT DISEASES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-02-14 WO disclosed
WO-2008017638-A1 SINGLE ENANTIOMER BETA-AGONISTS, METHODS FOR THE PRODUCTION THEREOF AND THE USE THEREOF AS MEDICATION BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-02-14 WO disclosed
US-20060189607-A1 Long-acting betamimetics for the treatment of respiratory complaints BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2006-08-24 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-20060189607-A1 Long-acting betamimetics for the treatment of respiratory complaints ADRA1A, ADRA1D, ADRA2A HDAC3 4317/4885HDAC6 4133/4885NCOR2 3283/4885
US-20090324510-A1 DRUG COMBINATIONS FOR THE TREATMENT OF RESPIRATORY TRACT DISEASES NDUFA1, NDUFA6, NDUFA3 HDAC3 1477/4885HDAC6 713/4885NCOR2 1925/4885
US-20100222336-A1 SINGLE ENANTIOMER BETA-AGONISTS, METHODS FOR THE PRODUCTION THEREOF AND THE USE THEREOF AS MEDICATION ADRB1, ADRA1A, ADRB2 HDAC3 4657/4885HDAC6 4346/4885NCOR2 2295/4885

“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.