SCHEMBL826468

SCHEMBL826468

COC(=O)c1cccc(OCC#N)c1

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MRGPRX4 Q96LA9 3/20 0.53
CYSLTR1 Q9Y271 1/20 0.52
SMN1; SMN2 Q16637 3/20 0.51
RAB9A P51151 3/20 0.51
NPC1 O15118 2/20 0.51
POLB P06746 1/20 0.51
BLM P54132 1/20 0.51
TP53 P04637 2/20 0.50
LOXL2 Q9Y4K0 1/20 0.50
CYP4F2 P78329 1/20 0.49
CYP4A11 Q02928 1/20 0.49
L3MBTL1 Q9Y468 1/20 0.48
ALDH1A1 P00352 3/20 0.47
KDM4E B2RXH2 1/20 0.47
LMNA P02545 1/20 0.47
CYP1A2 P05177 1/20 0.47
CYP3A4 P08684 1/20 0.47
CYP2D6 P10635 1/20 0.47
CYP2C9 P11712 1/20 0.47
CYP2C19 P33261 1/20 0.47

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
SCHEMBL8729249 0.88 MRGPRX4 (0.53) MRGPRX4CYSLTR1SMN1; SMN2RAB9ANPC1
SCHEMBL30180651 0.86 MRGPRX4 (0.52) MRGPRX4CYSLTR1SMN1; SMN2RAB9ANPC1
SCHEMBL1339773 0.86 MRGPRX4 (0.52) MRGPRX4CYSLTR1SMN1; SMN2RAB9ANPC1
SCHEMBL4324492 0.85 RAB9A (0.51) MRGPRX4CYSLTR1SMN1; SMN2RAB9ANPC1
SCHEMBL29241080 0.84 MAOB (0.60) SMN1; SMN2MEN1KMT2A
SCHEMBL644216 0.82 SMN1; SMN2 (0.58) MRGPRX4CYSLTR1SMN1; SMN2RAB9ANPC1
SCHEMBL31442462 0.82 SMN1; SMN2 (0.58) MRGPRX4CYSLTR1SMN1; SMN2RAB9ANPC1
SCHEMBL30382600 0.82 NR4A2 (0.61) MRGPRX4CYSLTR1RAB9ANPC1POLB
SCHEMBL9126675 0.82 NR4A2 (0.61) MRGPRX4CYSLTR1RAB9ANPC1POLB
SCHEMBL1249230 0.82 MAPT (0.66) SMN1; SMN2RAB9ANPC1POLBBLM

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2358689-B9 BENZOTHIAZOLE DERIVATIVES AS ANTICANCER AGENTS TAKEDA PHARMACEUTICAL (JP) 2016-08-03 EP disclosed
EP-2184285-B1 HETEROCYCLIC COMPOUND AND USE THEREOF TAKEDA PHARMACEUTICAL (JP) 2015-11-04 EP disclosed
EP-2358689-B1 BENZOTHIAZOLE DERIVATIVES AS ANTICANCER AGENTS TAKEDA PHARMACEUTICAL (JP) 2015-09-30 EP disclosed
CN-102300854-B Benzothiazole Derivatives As Anticancer Agents TAKEDA PHARMACEUTICAL 2015-01-07 CN disclosed
EP-2181987-B9 2-Carbonylaminobenzothiazoles and their use for the prophylaxis and treatment of cancer TAKEDA PHARMACEUTICAL (JP) 2014-09-03 EP disclosed
EP-2181987-B1 2-Carbonylaminobenzothiazoles and their use for the prophylaxis and treatment of cancer TAKEDA PHARMACEUTICAL (JP) 2014-03-05 EP disclosed
US-8497274-B2 Heterocyclic compound and use thereof TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2013-07-30 US disclosed
US-8344135-B2 Heterocyclic compound and use thereof TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2013-01-01 US disclosed
US-8324395-B2 Heterocyclic compound and use thereof TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-12-04 US disclosed
US-20120214855-A1 HETEROCYCLIC COMPOUND AND USE THEREOF TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-08-23 US disclosed
EP-2252615-A1 DIHYDRO- 1H- PYRROLO [1,2-A]INDOL-1-YL CARBOXYLIC DERIVATIVES WHICH ACT AS S1P1 AGONISTS Arena Pharmaceuticals, Inc. (US) 2010-11-24 EP disclosed
US-20100249119-A1 HETEROCYCLIC COMPOUND AND USE THEREOF TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-09-30 US disclosed
US-20100216810-A1 HETEROCYCLIC COMPOUND AND USE THEREOF TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-08-26 US disclosed
WO-2010064722-A1 BENZOTHIAZOLE DERIVATIVES AS ANTICANCER AGENTS TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-06-10 WO disclosed
EP-2184285-A1 HETEROCYCLIC COMPOUND AND USE THEREOF Takeda Pharmaceutical Company Limited (JP) 2010-05-12 EP disclosed
EP-2181987-A1 HETEROCYCLIC COMPOUND AND USE THEREOF Takeda Pharmaceutical Company Limited (JP) 2010-05-05 EP disclosed
WO-2009094157-A1 DIHYDRO- 1H- PYRROLO [1,2-A] INDOL-1-YL CARBOXYLIC DERIVATIVES WHICH ACT AS S1P1 AGONISTS ARENA PHARMACEUTICALS, INC. (US) 2009-07-30 WO disclosed
EP-0786457-B1 AZOLE DERIVATIVES YAMANOUCHI PHARMA CO LTD (JP) 2002-05-29 EP disclosed
US-5981559-A USEFUL IN PREVENTING OR TREATING ALLERGIC DISEASES, ISCHEMIC HEART DISEASES OR ISCHEMIC BRAIN DISEASES YAMANOUCHI PHARMACEUTICAL CO., LTD. (JP) 1999-11-09 US disclosed
EP-0786457-A1 AZOLE DERIVATIVE YAMANOUCHI PHARMACEUTICAL CO. LTD. (JP) 1997-07-30 EP 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-20100249119-A1 HETEROCYCLIC COMPOUND AND USE THEREOF BRAF, NRAS, RAF1 MRGPRX4 1548/4885CYSLTR1 4343/4885SMN1; SMN2 4673/4885
US-20120214855-A1 HETEROCYCLIC COMPOUND AND USE THEREOF BRAF, NRAS, RAF1 MRGPRX4 2534/4885CYSLTR1 4777/4885SMN1; SMN2 4613/4885
US-20100216810-A1 HETEROCYCLIC COMPOUND AND USE THEREOF BRAF, NRAS, RAF1 MRGPRX4 2534/4885CYSLTR1 4777/4885SMN1; SMN2 4613/4885

“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.