SCHEMBL3056358

SCHEMBL3056358

COC(=O)c1cccc(-c2nc(C)n(CCC(C)(C)N)n2)c1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TGFBR1 P36897 1/20 0.41
CA12 O43570 1/20 0.40
CA1 P00915 1/20 0.40
CA2 P00918 1/20 0.40
CA9 Q16790 1/20 0.40
CDK8 P49336 1/20 0.40
PDE4D Q08499 2/20 0.40
PDE7A Q13946 1/20 0.40
NPC1 O15118 1/20 0.40
RAB9A P51151 1/20 0.40
ERN1 O75460 1/20 0.40
LOXL2 Q9Y4K0 1/20 0.40
GRM5 P41594 1/20 0.39
SDHB P21912 1/20 0.39
DGAT2 Q96PD7 1/20 0.39
CYP4F2 P78329 1/20 0.39
CYP4A11 Q02928 1/20 0.39
SYK P43405 1/20 0.39
GABRG2 P18507 1/20 0.38
GABRB3 P28472 1/20 0.38

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
SCHEMBL3049884 0.84 GRM5 (0.38) TGFBR1CDK8PDE4DNPC1RAB9A
SCHEMBL1041122 0.73 RAB9A (0.40) NPC1RAB9A
SCHEMBL1036911 0.71 HRH4 (0.34)
SCHEMBL1041001 0.70 MAPK9 (0.46) RAB9A
SCHEMBL5558179 0.68 CDK8 (0.56) TGFBR1CA12CA1CA2CA9
SCHEMBL1950804 0.68 CDK8 (0.56) CA12CA1CA2CA9CDK8
SCHEMBL67941 0.68 CA12 (0.68) CA12CA1CA2CA9CDK8
SCHEMBL31351037 0.67 IRAK4 (0.47) NPC1RAB9ADGAT2
SCHEMBL8443288 0.67 CNR1 (0.56) CA12CA1CA2CA9CDK8
SCHEMBL1950004 0.67 CDK8 (0.54) CA12CA1CA2CA9CDK8

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 17 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-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-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
EP-1720546-B1 NOVEL, SUSTAINED-ACTION BETA-2-AGONISTS AND THEIR USE AS MEDICAMENTS BOEHRINGER INGELHEIM INT (DE) 2010-09-01 EP disclosed
US-20090324510-A1 DRUG COMBINATIONS FOR THE TREATMENT OF RESPIRATORY TRACT DISEASES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-12-31 US disclosed
US-20090324510-A1 DRUG COMBINATIONS FOR THE TREATMENT OF RESPIRATORY TRACT DISEASES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-12-31 US disclosed
US-20090324510-A1 DRUG COMBINATIONS FOR THE TREATMENT OF RESPIRATORY TRACT DISEASES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-12-31 US disclosed
US-7423036-B2 Long-acting betamimetics for the treatment of respiratory complaints BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-09-09 US disclosed
US-7423036-B2 Long-acting betamimetics for the treatment of respiratory complaints BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-09-09 US disclosed
US-7405232-B2 Long acting beta-2 agonists and their use as medicaments BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-07-29 US disclosed
US-7405232-B2 Long acting beta-2 agonists and their use as medicaments BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-07-29 US disclosed
US-7405232-B2 Long acting beta-2 agonists and their use as medicaments BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-07-29 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
US-20050197374-A1 New long acting beta-2 agonists and their use as medicaments BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-09-08 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 (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-20050197374-A1 New long acting beta-2 agonists and their use as medicaments ADRB2, ADRA2A, ADRA2C TGFBR1 110/4885CA12 3699/4885CA1 4749/4885
US-20060189607-A1 Long-acting betamimetics for the treatment of respiratory complaints ADRA1A, ADRA1D, ADRA2A TGFBR1 344/4885CA12 2844/4885CA1 2543/4885
US-20090324510-A1 DRUG COMBINATIONS FOR THE TREATMENT OF RESPIRATORY TRACT DISEASES NDUFA1, NDUFA6, NDUFA3 TGFBR1 2494/4885CA12 794/4885CA1 2102/4885
US-20100222336-A1 SINGLE ENANTIOMER BETA-AGONISTS, METHODS FOR THE PRODUCTION THEREOF AND THE USE THEREOF AS MEDICATION ADRB1, ADRA1A, ADRB2 TGFBR1 202/4885CA12 3432/4885CA1 3593/4885

“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.