SCHEMBL9935977

SCHEMBL9935977

CC(C)C(C)(C#N)c1ccc(Br)cc1

nearest known ligand 0.32

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CYP2A6 P11509 1/20 0.32
ALDH1A1 P00352 1/20 0.31
MEN1 O00255 1/20 0.31
LMNA P02545 1/20 0.31
POLB P06746 1/20 0.31
KMT2A Q03164 1/20 0.31
SMN1; SMN2 Q16637 1/20 0.31
CTSS P25774 1/20 0.31
CTSK P43235 1/20 0.31
MAOA P21397 1/20 0.31
MAOB P27338 1/20 0.31
KIF11 P52732 1/20 0.31
ESR1 P03372 1/20 0.30
ESR2 Q92731 1/20 0.30
ALOX5 P09917 1/20 0.30

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
SCHEMBL14544186 0.82 TSHR (0.44) CYP2A6ALDH1A1KIF11ESR1ESR2
SCHEMBL14349291 0.79 CYP2D6 (0.44) ALDH1A1KMT2AESR1ESR2
SCHEMBL13578 0.74 CYP2A6 (0.38) CYP2A6ALDH1A1MEN1KMT2AMAOA
SCHEMBL14264594 0.72 TSHR (0.44) KIF11
SCHEMBL29452926 0.71 CYP2A6 (0.35) CYP2A6ALDH1A1MAOAMAOBKIF11
SCHEMBL27915264 0.71 CA1 (0.35) CYP2A6ALDH1A1LMNAMAOAMAOB
SCHEMBL14264615 0.71 CYP3A4 (0.38) CYP2A6CTSSCTSK
SCHEMBL12019803 0.70 ALOX5AP (0.48) LMNAKIF11
Hydrochloric Acid SCHEMBL27915262 0.69 CA1 (0.34) CYP2A6ALDH1A1MAOAMAOBKIF11
SCHEMBL6558332 0.69 KIF11 (0.44) CYP2A6ALDH1A1MAOAMAOBKIF11

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2809321-B1 PHENYL-C-OXADIAZOLE DERIVATIVES AS INHIBITORS OF LEUKOTRIENE PRODUCTION FOR USE IN COMBINATION THERAPY BOEHRINGER INGELHEIM INT (DE) 2016-11-09 EP disclosed
EP-2809321-B1 PHENYL-C-OXADIAZOLE DERIVATIVES AS INHIBITORS OF LEUKOTRIENE PRODUCTION FOR USE IN COMBINATION THERAPY BOEHRINGER INGELHEIM INT (DE) 2016-11-09 EP disclosed
US-9248187-B2 Oxadiazole inhibitors of leukotriene production for combination therapy BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2016-02-02 US disclosed
US-9248187-B2 Oxadiazole inhibitors of leukotriene production for combination therapy BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2016-02-02 US disclosed
US-9248187-B2 Oxadiazole inhibitors of leukotriene production for combination therapy BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2016-02-02 US disclosed
EP-2606045-B1 OXADIAZOLE INHIBITORS OF LEUKOTRIENE PRODUCTION BOEHRINGER INGELHEIM INT (DE) 2016-01-06 EP disclosed
EP-2606045-B1 OXADIAZOLE INHIBITORS OF LEUKOTRIENE PRODUCTION BOEHRINGER INGELHEIM INT (DE) 2016-01-06 EP disclosed
US-9174980-B2 Heterocyclic compounds as inhibitors of leukotriene production BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-11-03 US disclosed
US-9174980-B2 Heterocyclic compounds as inhibitors of leukotriene production BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-11-03 US disclosed
EP-2651930-B1 BIARYLAMIDE INHIBITORS OF LEUKOTRIENE PRODUCTION BOEHRINGER INGELHEIM INT (DE) 2015-10-28 EP disclosed
US-20130195879-A1 OXADIAZOLE INHIBITORS OF LEUKOTRIENE PRODUCTION FOR COMBINATION THERAPY BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-08-01 US disclosed
US-20130195879-A1 OXADIAZOLE INHIBITORS OF LEUKOTRIENE PRODUCTION FOR COMBINATION THERAPY BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-08-01 US disclosed
US-20120322795-A1 BIARYLAMIDE INHIBITORS OF LEUKOTRIENE PRODUCTION BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-12-20 US disclosed
US-20120322795-A1 BIARYLAMIDE INHIBITORS OF LEUKOTRIENE PRODUCTION BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-12-20 US disclosed
US-20120322795-A1 BIARYLAMIDE INHIBITORS OF LEUKOTRIENE PRODUCTION BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-12-20 US disclosed
US-20120220561-A1 OXADIAZOLE INHIBITORS OF LEUKOTRIENE PRODUCTION BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-08-30 US disclosed
US-20120220561-A1 OXADIAZOLE INHIBITORS OF LEUKOTRIENE PRODUCTION BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-08-30 US disclosed
US-20120220561-A1 OXADIAZOLE INHIBITORS OF LEUKOTRIENE PRODUCTION BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-08-30 US disclosed
WO-2012082817-A1 BIARYLAMIDE INHIBITORS OF LEUKOTRIENE PRODUCTION BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-06-21 WO disclosed
WO-2012024150-A1 OXADIAZOLE INHIBITORS OF LEUKOTRIENE PRODUCTION BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-02-23 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-20120322795-A1 BIARYLAMIDE INHIBITORS OF LEUKOTRIENE PRODUCTION LTB4R, LTB4R2, LTC4S CYP2A6 240/4885ALDH1A1 681/4885MEN1 2410/4885
US-20120220561-A1 OXADIAZOLE INHIBITORS OF LEUKOTRIENE PRODUCTION LTB4R, LTC4S, LTB4R2 CYP2A6 722/4885ALDH1A1 690/4885MEN1 2920/4885
US-20130195879-A1 OXADIAZOLE INHIBITORS OF LEUKOTRIENE PRODUCTION FOR COMBINATION THERAPY LTB4R, LTB4R2, LTC4S CYP2A6 792/4885ALDH1A1 560/4885MEN1 2679/4885

“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.