SCHEMBL2517047

SCHEMBL2517047

CC(C)(C#N)c1cccc(C=O)c1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.41
UNG P13051 1/20 0.38
JAK2 O60674 1/20 0.37
ROCK2 O75116 1/20 0.37
PRKCQ Q04759 1/20 0.37
PRKCD Q05655 1/20 0.37
ROCK1 Q13464 1/20 0.37
BRD4 O60885 1/20 0.36
CYP2A6 P11509 1/20 0.35
SRC P12931 1/20 0.34
BRAF P15056 7/20 0.34
CYP2C9 P11712 3/20 0.34
TRIM24 O15164 1/20 0.33
TRIM33 Q9UPN9 1/20 0.33
NFE2L2 Q16236 1/20 0.33
MAOA P21397 1/20 0.33
MAOB P27338 1/20 0.33
PDPK1 O15530 1/20 0.33
NPC1 O15118 1/20 0.33
RAB9A P51151 1/20 0.33

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
SCHEMBL8067987 0.81 CYP19A1 (0.38)
SCHEMBL1592771 0.80 JAK2 (0.44) JAK2ROCK2PRKCQPRKCDROCK1
SCHEMBL309484 0.79 ALDH1A1 (0.48) ALDH1A1UNGBRD4CYP2A6SRC
SCHEMBL6848985 0.79 ALDH1A1 (0.48) ALDH1A1UNGBRD4CYP2A6SRC
SCHEMBL29846591 0.79 ALDH1A1 (0.48) ALDH1A1UNGBRD4CYP2A6SRC
SCHEMBL472590 0.77 EGFR (0.44) ALDH1A1BRD4CYP2A6
SCHEMBL12883528 0.76 CYP19A1 (0.36) ALDH1A1CYP2C9NPC1RAB9ATDP1
SCHEMBL15352523 0.76 ALDH1A1 (0.45) ALDH1A1UNGBRD4CYP2A6SRC
SCHEMBL6854509 0.76 ESR1 (0.52) ALDH1A1UNGBRD4CYP2A6SRC
SCHEMBL5778960 0.76 ALDH1A1 (0.45) ALDH1A1UNGBRD4CYP2A6SRC

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2021155316-A1 COMPOUNDS AND USES THEREOF FOGHORN THERAPEUTICS INC. (US) 2021-08-05 WO disclosed
US-9833455-B2 Preparation and methods of use for ortho-aryl 5-membered heteroaryl-carboxamide containing multi-targeted kinase inhibitors SPACEFILL ENTERPRISES LLC (US) 2017-12-05 US disclosed
US-20160303128-A1 PREPARATION AND METHODS OF USE FOR ORTHO-ARYL 5-MEMBERED HETEROARYL-CARBOXAMIDE CONTAINING MULTI-TARGETED KINASE INHIBITORS VIBLIOME THERAPEUTICS, LLC 2016-10-20 US disclosed
US-9221805-B2 Preparation and methods of use for ortho-aryl 5-membered heteroaryl-carboxamide containing multi-targeted kinase inhibitors Spacefill Enterprises LLP (US) 2015-12-29 US disclosed
US-20140228367-A1 PREPARATION AND METHODS OF USE FOR ORTHO-ARYL 5-MEMBERED HETEROARYL-CARBOXAMIDE CONTAINING MULTI-TARGETED KINASE INHIBITORS VIBLIOME THERAPEUTICS, LLC 2014-08-14 US disclosed
US-8273741-B2 Imidazo-pyridazinyl compounds and uses thereof TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-09-25 US disclosed
US-8044049-B2 Fused heterocyclic derivative and use thereof TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2011-10-25 US disclosed
US-8034812-B2 Imidazopyridazine derivative having kinase inhibitory activity and pharmaceutical agent thereof TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2011-10-11 US disclosed
US-20100273788-A1 FUSED HETEROCYCLIC DERIVATIVE AND USE THEREOF TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-10-28 US disclosed
US-20100168424-A1 FUSED HETEROCYCLIC DERIVATIVE AND USE THEREOF TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-07-01 US disclosed
US-20090306374-A1 FUSED HETEROCYCLIC DERIVATIVE AND USE THEREOF TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2009-12-10 US disclosed
WO-2009132453-A1 CYCLYLAMINE DERIVATIVES AS CALCIUM CHANNEL BLOCKERS NEUROMED PHARMACEUTICALS LTD. (CA) 2009-11-05 WO disclosed
US-20090270394-A1 CYCLYLAMINE DERIVATIVES AS CALCIUM CHANNEL BLOCKERS ZALICUS PHARMACEUTICALS LTD. (CA) 2009-10-29 US disclosed
US-20090137595-A1 FUSED HETEROCYCLIC DERIVATIVE AND USE THEREOF TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2009-05-28 US disclosed
US-20090012010-A1 Amino acid derivatives as calcium channel blockers NEUROMED PHRAMACEUTICALS LTD. (CA) 2009-01-08 US disclosed
WO-2008141446-A1 AMINO ACID DERIVATIVES AS CALCIUM CHANNEL BLOCKERS NEUROMED PHARMACEUTICALS LTD. (CA) 2008-11-27 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 (8 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-20100273788-A1 FUSED HETEROCYCLIC DERIVATIVE AND USE THEREOF KDR, FLT1, FLT4 ALDH1A1 182/4885UNG 3880/4885JAK2 9/4885
US-20090270394-A1 CYCLYLAMINE DERIVATIVES AS CALCIUM CHANNEL BLOCKERS CACNA1G, CACNA1H, CACNA1I ALDH1A1 4034/4885UNG 3518/4885JAK2 4010/4885
US-20090012010-A1 Amino acid derivatives as calcium channel blockers CACNA1G, CACNA1H, CACNA1I ALDH1A1 2335/4885UNG 3566/4885JAK2 2751/4885
US-20090137595-A1 FUSED HETEROCYCLIC DERIVATIVE AND USE THEREOF KDR, FLT1, FLT4 ALDH1A1 182/4885UNG 3880/4885JAK2 9/4885
US-20160303128-A1 PREPARATION AND METHODS OF USE FOR ORTHO-ARYL 5-MEMBERED HETEROARYL-CARBOXAMIDE CONTAINING MULTI-TARGETED KINASE INHIBITORS ABL1, ERBB2, MAP3K2 ALDH1A1 3761/4885UNG 2962/4885JAK2 205/4885
US-20140228367-A1 PREPARATION AND METHODS OF USE FOR ORTHO-ARYL 5-MEMBERED HETEROARYL-CARBOXAMIDE CONTAINING MULTI-TARGETED KINASE INHIBITORS ABL1, ERBB2, MAP3K2 ALDH1A1 3761/4885UNG 2962/4885JAK2 205/4885
US-20090306374-A1 FUSED HETEROCYCLIC DERIVATIVE AND USE THEREOF KDR, FLT1, FLT4 ALDH1A1 182/4885UNG 3880/4885JAK2 9/4885
US-20100168424-A1 FUSED HETEROCYCLIC DERIVATIVE AND USE THEREOF KDR, FLT1, FLT4 ALDH1A1 208/4885UNG 3866/4885JAK2 13/4885

“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.