SCHEMBL3440335

SCHEMBL3440335

Cc1nc(-c2ccc(C#N)cc2)c[nH]1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ GAA P10253 1/20 0.51
▸ ALDH1A1 P00352 1/20 0.42
▸ CYP2A6 P11509 1/20 0.42
▸ CHEK1 O14757 1/20 0.41
▸ HRH4 Q9H3N8 2/20 0.40
▸ HRH3 Q9Y5N1 2/20 0.40
▸ HSP90AB1 P08238 2/20 0.40
▸ HTR1A P08908 1/20 0.40
▸ ADRA2A P08913 1/20 0.40
▸ ADRA2C P18825 1/20 0.40
▸ HTR1D P28221 1/20 0.40
▸ HTR2A P28223 1/20 0.40
▸ HTR2C P28335 1/20 0.40
▸ HTR7 P34969 1/20 0.40
▸ RIPK1 Q13546 1/20 0.40
▸ CYP11B2 P19099 1/20 0.39
▸ KIF11 P52732 1/20 0.39
▸ NPC1 O15118 1/20 0.39
▸ RAB9A P51151 1/20 0.39
▸ MMP3 P08254 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
SCHEMBL17983446 0.82 ENPP3 (0.36) ALDH1A1NPC1RAB9AALDH1A3
SCHEMBL8299041 0.81 IDO1 (0.53) —
SCHEMBL8250696 0.79 METAP2 (0.44) GAAALDH1A1NPC1RAB9A
SCHEMBL17066733 0.77 ENPP3 (0.46) GAAALDH1A1NPC1RAB9AALDH1A3
Ammonia Solution, Strong SCHEMBL28836149 0.77 KMT2A (0.43) GAAALDH1A1NPC1RAB9A
SCHEMBL10604400 0.76 PIM1 (0.40) ALDH1A1CYP11B2NPC1RAB9A
SCHEMBL24484639 0.76 RAB9A (0.47) GAAALDH1A1NPC1RAB9A
SCHEMBL4415849 0.76 GSK3B (0.33) —
SCHEMBL8010306 0.76 KEAP1 (0.41) GAAALDH1A1HRH4NPC1RAB9A
SCHEMBL13545715 0.76 PDGFRB (0.44) GAAALDH1A1NPC1RAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20160229839-A1 Factor XIa Inhibitors MERCK SHARP & DOHME CORP. (US) 2016-08-11 — — US disclosed
EP-2188251-B1 ARYLSULFONAMIDES WITH ANALGESIC ACTIVITY BOEHRINGER INGELHEIM INT (DE) 2015-04-29 — — EP disclosed
EP-2061779-B1 ARYL SULFONAMIDES WITH AN ANALGESIC ACTION BOEHRINGER INGELHEIM INT (DE) 2013-11-06 — — EP disclosed
EP-2284166-B1 Arylsulfonamides with analgetic activity BOEHRINGER INGELHEIM INT (DE) 2013-10-16 — — EP disclosed
US-8450306-B2 Bradykinin B1-receptor antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-05-28 — — US disclosed
US-8450306-B2 Bradykinin B1-receptor antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-05-28 — — US disclosed
US-8252785-B2 Aryl sulfonamides as bradykinin-B1-receptor antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-08-28 — — US disclosed
US-8252785-B2 Aryl sulfonamides as bradykinin-B1-receptor antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-08-28 — — US disclosed
EP-2402329-A1 Analgetic phenylsulphonamides Boehringer Ingelheim International GmbH (DE) 2012-01-04 — — EP disclosed
US-20110294775-A1 NOVEL COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-12-01 — — US disclosed
US-20090137545-A1 Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-05-28 — — US disclosed
WO-2009021758-A1 ARYLSULFONAMIDES HAVING AN ANALGESIC EFFECT BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-02-19 — — WO disclosed
WO-2009021946-A1 NOVEL COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-02-19 — — WO disclosed
EP-2025675-A1 Arylsulfonamides with analgetic activity Boehringer Ingelheim International GmbH (DE) 2009-02-18 — — EP disclosed
WO-2008022945-A1 ARYL SULFONAMIDES WITH AN ANALGESIC ACTION BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-02-28 — — WO disclosed
WO-2007002458-A2 NON-NUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITORS MERCK & CO., INC. (US) 2007-01-04 — — WO disclosed
EP-1082303-B1 HETEROCYCLIC DERIVATIVES WHICH INHIBIT FACTOR XA ASTRAZENECA AB (SE) 2005-01-26 — — EP disclosed
US-6395731-B1 ANTICOAGULANTS ASTRAZENECA AB (SE) 2002-05-28 — — US disclosed
EP-1082303-A1 HETEROCYCLIC DERIVATIVES WHICH INHIBIT FACTOR XA AstraZeneca AB (SE) 2001-03-14 — — EP disclosed
WO-1999057099-A1 HETEROCYCLIC DERIVATIVES WHICH INHIBIT FACTOR XA ASTRAZENECA AB (SE) 1999-11-11 — — 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 (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-20090137545-A1 Compounds ADORA2B, ABCB11, CYP11B1 GAA 1182/4885ALDH1A1 279/4885CYP2A6 91/4885
US-20160229839-A1 Factor XIa Inhibitors F11, SERPINC1, TFPI GAA 2418/4885ALDH1A1 3635/4885CYP2A6 2487/4885
US-20110294775-A1 NOVEL COMPOUNDS TRPV1, OPRL1, TRPA1 GAA 2213/4885ALDH1A1 2740/4885CYP2A6 3651/4885

“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.

Send feedback