SCHEMBL1041002

SCHEMBL1041002

Cc1nc(-c2ccc(C(F)(F)F)cc2)n[nH]1

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HDAC3 O15379 1/20 0.55
HDAC6 Q9UBN7 1/20 0.55
NCOR2 Q9Y618 1/20 0.55
KDM4E B2RXH2 2/20 0.47
NPC1 O15118 2/20 0.47
RAB9A P51151 2/20 0.47
POLB P06746 1/20 0.47
ATM Q13315 1/20 0.47
LMNA P02545 1/20 0.46
THRB P10828 1/20 0.46
AOC3 Q16853 2/20 0.45
NOTUM Q6P988 1/20 0.42
KIF11 P52732 2/20 0.42
GFER P55789 1/20 0.41
HSP90AA1 P07900 1/20 0.41
CNR1 P21554 1/20 0.41
KCNH2 Q12809 1/20 0.41
DHODH Q02127 2/20 0.41
RAD51 Q06609 1/20 0.40
NR1H2 P55055 1/20 0.40

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
SCHEMBL26107873 0.84 HDAC3 (0.65) HDAC3HDAC6NCOR2NPC1RAB9A
SCHEMBL12402151 0.84 HDAC3 (0.57) HDAC3HDAC6NCOR2KDM4ENPC1
SCHEMBL25407073 0.82 IKBKB (0.49) HDAC3HDAC6NCOR2POLBAOC3
SCHEMBL17207531 0.80 AOC3 (0.50) KDM4ENPC1RAB9APOLBATM
SCHEMBL1040640 0.79 HDAC3 (0.56) HDAC3HDAC6NCOR2KDM4ENPC1
SCHEMBL1039187 0.79 NR1H2 (0.59) HDAC3HDAC6NCOR2KDM4ENPC1
SCHEMBL17541725 0.78 KDM4E (0.55) KDM4ENPC1RAB9APOLBATM
SCHEMBL29330535 0.77 HDAC3 (0.53) HDAC3HDAC6NCOR2KDM4EAOC3
SCHEMBL16364806 0.76 AOC3 (0.51) KDM4ENPC1RAB9APOLBATM
SCHEMBL4859334 0.76 NR1H2 (0.56) HDAC3HDAC6NCOR2NPC1RAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20150311455-A1 Method Of Forming Metal Complex Compound, And Organic Electroluminescence Device UDC IRELAND LTD (IE) 2015-10-29 US disclosed
US-9062084-B2 Method of forming metal complex compound, and organic electroluminescence device UDC Ireland (IE) 2015-06-23 US disclosed
EP-2051714-B1 DRUG COMBINATIONS FOR THE TREATMENT OF RESPIRATORY TRACT DISEASES BOEHRINGER INGELHEIM INT (DE) 2011-04-13 EP disclosed
US-20110050093-A1 METHOD OF FORMING METAL COMPLEX COMPOUND, AND ORGANIC ELECTROLUMINESCENCE DEVICE FUJIFILM CORPORATION (JP) 2011-03-03 US disclosed
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 (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-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-20110050093-A1 METHOD OF FORMING METAL COMPLEX COMPOUND, AND ORGANIC ELECTROLUMINESCENCE DEVICE ZFR, PORCN, OR10J3 HDAC3 1598/4885HDAC6 1705/4885NCOR2 1505/4885
US-20150311455-A1 Method Of Forming Metal Complex Compound, And Organic Electroluminescence Device ZFR, PORCN, OR10J3 HDAC3 1598/4885HDAC6 1705/4885NCOR2 1505/4885
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.