SCHEMBL3013696

SCHEMBL3013696

COC(=O)[C@@H]1CCCN1C(=O)c1cc(NC2CCCC2)c2[nH]c(-c3ccccc3)cc2c1

nearest known ligand 0.48

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 3/20 0.45
RAB9A P51151 2/20 0.45
PDK2 Q15119 2/20 0.44
KMT2A Q03164 1/20 0.42
ROCK2 O75116 2/20 0.41
LOX P28300 1/20 0.39
FKBP1A P62942 1/20 0.38
ACE P12821 1/20 0.38
ALOX5 P09917 1/20 0.38
CNR1 P21554 1/20 0.38
CNR2 P34972 1/20 0.38
ALDH1A1 P00352 1/20 0.37
CHEK1 O14757 1/20 0.37
KCNH2 Q12809 1/20 0.37
KCNQ1 P51787 1/20 0.37

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
SCHEMBL3722412 1.00 NPC1 (0.45) NPC1RAB9APDK2KMT2AROCK2
SCHEMBL3000408 0.91 CA2 (0.41) ROCK2ALDH1A1CHEK1KCNH2
SCHEMBL25332729 0.84 CA2 (0.39) ALDH1A1
SCHEMBL3011205 0.84 CA2 (0.39) ALDH1A1
SCHEMBL3001850 0.80 CASP3 (0.47) CHEK1KCNH2
SCHEMBL3007950 0.77 ALOX15 (0.56) NPC1RAB9AKMT2ACHEK1KCNH2
SCHEMBL31022328 0.76 RIPK1 (0.50) NPC1RAB9AKMT2AALDH1A1CHEK1
SCHEMBL13709423 0.75 PDK2 (0.56) NPC1RAB9APDK2KMT2ALOX
SCHEMBL31022169 0.75 ALDH1A1 (0.43) ALDH1A1CHEK1KCNH2
SCHEMBL3804774 0.75 ALOX15 (0.54) NPC1RAB9AKMT2ACHEK1KCNH2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2178870-B1 INDOLE AND INDAZOLE COMPOUNDS AS AN INHIBITOR OF CELLULAR NECROSIS LG CHEMICAL LTD (KR) 2018-09-19 EP claimed
US-20150038500-A1 PHARMACEUTICAL COMPOSITION FOR PREVENTING AND TREATING OPHTHALMIC DISORDERS CATHOLIC UNIVERSITY INDUSTRY-ACADEMIC COOPERATION FOUNDATION (KR) 2015-02-05 US claimed
US-8436038-B2 Indole and indazole compounds as an inhibitor of cellular necrosis LG LIFE SCIENCES LTD. (KR) 2013-05-07 US claimed
US-20100197673-A1 INDOLE AND INDAZOLE COMPOUNDS AS AN INHIBITOR OF CELLULAR NECROSIS LG LIFE SCIENCES LTD (KR) 2010-08-05 US claimed
EP-2178870-B1 INDOLE AND INDAZOLE COMPOUNDS AS AN INHIBITOR OF CELLULAR NECROSIS LG CHEMICAL LTD (KR) 2018-09-19 EP disclosed
US-9000028-B2 Indole and indazole compounds as an inhibitor of cellular necrosis LG LIFE SCIENCES LTD. (KR) 2015-04-07 US disclosed
US-20150038500-A1 PHARMACEUTICAL COMPOSITION FOR PREVENTING AND TREATING OPHTHALMIC DISORDERS CATHOLIC UNIVERSITY INDUSTRY-ACADEMIC COOPERATION FOUNDATION (KR) 2015-02-05 US disclosed
US-20130237532-A1 INDOLE AND INDAZOLE COMPOUNDS AS AN INHIBITOR OF CELLULAR NECROSIS LG LIFE SCIENCES LTD. (KR) 2013-09-12 US disclosed
US-8436038-B2 Indole and indazole compounds as an inhibitor of cellular necrosis LG LIFE SCIENCES LTD. (KR) 2013-05-07 US disclosed
US-20100197673-A1 INDOLE AND INDAZOLE COMPOUNDS AS AN INHIBITOR OF CELLULAR NECROSIS LG LIFE SCIENCES LTD (KR) 2010-08-05 US disclosed
EP-2178870-A1 INDOLE AND INDAZOLE COMPOUNDS AS AN INHIBITOR OF CELLULAR NECROSIS LG Life Sciences Ltd. (KR) 2010-04-28 EP disclosed
WO-2009025478-A1 INDOLE AND INDAZOLE COMPOUNDS AS AN INHIBITOR OF CELLULAR NECROSIS LG LIFE SCIENCES LTD. (KR) 2009-02-26 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-20130237532-A1 INDOLE AND INDAZOLE COMPOUNDS AS AN INHIBITOR OF CELLULAR NECROSIS IDO1, IDO2, NFATC1 NPC1 739/4885RAB9A 3616/4885PDK2 580/4885
US-20100197673-A1 INDOLE AND INDAZOLE COMPOUNDS AS AN INHIBITOR OF CELLULAR NECROSIS IDO1, IDO2, NFATC1 NPC1 739/4885RAB9A 3616/4885PDK2 580/4885
US-20150038500-A1 PHARMACEUTICAL COMPOSITION FOR PREVENTING AND TREATING OPHTHALMIC DISORDERS AQP1, EYA3, SF1 NPC1 212/4885RAB9A 1582/4885PDK2 3357/4885

“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.