SCHEMBL398906

SCHEMBL398906

Nc1cccnc1Oc1ccc(F)cc1

nearest known ligand 0.50

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
TRPA1 O75762 3/20 0.46
KMT2A Q03164 3/20 0.46
MEN1 O00255 2/20 0.45
KDM4E B2RXH2 1/20 0.45
LMNA P02545 1/20 0.43
CYP1A2 P05177 1/20 0.43
CYP3A4 P08684 1/20 0.43
CYP2D6 P10635 1/20 0.43
CYP2C9 P11712 1/20 0.43
CYP2C19 P33261 1/20 0.43
APAF1 O14727 1/20 0.43
SMN1; SMN2 Q16637 1/20 0.42
RAB9A P51151 1/20 0.42
PDE4A P27815 1/20 0.41
PDE4B Q07343 1/20 0.41
PDE4C Q08493 1/20 0.41
PDE4D Q08499 1/20 0.41

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
SCHEMBL243134 0.83 ALDH1A1 (0.53) KMT2AMEN1KDM4ECYP1A2CYP2C9
SCHEMBL1807075 0.82 CLK4 (0.47) KMT2AMEN1KDM4ELMNAAPAF1
SCHEMBL25307563 0.82 RAB9A (0.60) KMT2AMEN1KDM4ECYP1A2CYP3A4
SCHEMBL1803089 0.82 MEN1 (0.43) KMT2AMEN1APAF1RAB9A
SCHEMBL29352311 0.82 SYK (0.46) TRPA1KMT2AMEN1KDM4ECYP1A2
SCHEMBL29351809 0.81 FEN1 (0.45) KMT2AMEN1CYP1A2CYP2C9CYP2C19
SCHEMBL14354842 0.80 ALDH1A1 (0.41) KMT2AMEN1KDM4ELMNACYP1A2
SCHEMBL13680418 0.79 KMT2A (0.47) TRPA1KMT2AMEN1KDM4ELMNA
SCHEMBL6995594 0.79 KMT2A (0.49) TRPA1KMT2AMEN1KDM4ELMNA
SCHEMBL31395515 0.79 PDE10A (0.53) TRPA1KMT2ALMNACYP1A2CYP3A4

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 76 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8222248-B2 Organic compounds NOVARTIS AG (CH) 2012-07-17 US claimed
EP-2074089-A2 ORGANIC COMPOUNDS Novartis AG (CH) 2009-07-01 EP claimed
WO-2008048991-A2 ORGANIC COMPOUNDS NOVARTIS AG (CH) 2008-04-24 WO claimed
EP-3705477-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS Vertex Pharmaceuticals Incorporated (US) 2020-09-09 EP disclosed
US-10662192-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2020-05-26 US disclosed
EP-3216787-B1 INTERMEDIATES FOR THE PREPARATION OF MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMA (US) 2020-02-19 EP disclosed
US-20190144450-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2019-05-16 US disclosed
EP-3216787-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS Vertex Pharmaceuticals Incorporated (US) 2017-09-13 EP disclosed
EP-2502911-B1 Modulators of ATP-binding cassette transporters VERTEX PHARMA (US) 2017-04-05 EP disclosed
US-20160318931-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2016-11-03 US disclosed
US-20150315186-A2 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED 2015-11-05 US disclosed
CN-101006076-A Modulators of ATP-binding cassette transporters VERTEX PHARMA (US) 2007-07-25 CN disclosed
US-20060074075-A1 including cystic fibrosis transmembrane conductance regulator (\"CFTR\"), used for treating genetic disorders; respiratory system disorders VERTEX PHARMACEUTICALS INCORPORATED 2006-04-06 US disclosed
US-20030158245-A1 Fused heterocyclic derivatives, their production and use TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) 2003-08-21 US disclosed
EP-1268486-A2 FUSED HETEROCYCLIC DERIVATIVES, THEIR PRODUCTION AND USE Takeda Chemical Industries, Ltd. (JP) 2003-01-02 EP disclosed
US-6380218-B1 FOR THERAPY OF RESPIRATORY, ALLERGIC, AND INFLAMMATORY DISORDERS COMPRISING ASTHMA, CHRONIC OBSTRUCTIVE PULMONARY DISEASE, ACUTE RESPIRATORY DISEASE SYNDROME, PULMONARY HYPERSENSITIVITY, AND ALLERGIC RHINITIS IN A MAMMAL PFIZER INC 2002-04-30 US disclosed
WO-2001074823-A2 FUSED HETEROCYCLIC DERIVATIVES, THEIR PRODUCTION AND USE TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) 2001-10-11 WO disclosed
CN-1254335-A Nicotinamide derivatives PFIZER PROD INC (US) 2000-05-24 CN disclosed
EP-0971894-A1 NICOTINAMIDE DERIVATIVES Pfizer Products Inc. (US) 2000-01-19 EP disclosed
WO-1998045268-A1 NICOTINAMIDE DERIVATIVES PFIZER PRODUCTS INC. (US) 1998-10-15 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 (6 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-20190144450-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 TRPA1 1495/4885KMT2A 4245/4885MEN1 4698/4885
US-10662192-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 TRPA1 1495/4885KMT2A 4245/4885MEN1 4698/4885
US-20150315186-A2 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 TRPA1 1495/4885KMT2A 4245/4885MEN1 4698/4885
US-20030158245-A1 Fused heterocyclic derivatives, their production and use TST, STS, AHR TRPA1 1185/4885KMT2A 3605/4885MEN1 3625/4885
US-20160318931-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 TRPA1 1495/4885KMT2A 4245/4885MEN1 4698/4885
US-20060074075-A1 including cystic fibrosis transmembrane conductance regulator (\"CFTR\"), used for treating genetic disorders; respiratory system disorders CFTR, ABCC4, ABCC2 TRPA1 631/4885KMT2A 4510/4885MEN1 4791/4885

“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.