SCHEMBL17111487

SCHEMBL17111487

O=[N+]([O-])c1cc(Br)cnc1N1CCCC1CO

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CUL4A Q13619 1/20 0.50
▸ SMN1; SMN2 Q16637 1/20 0.42
▸ ALDH1A1 P00352 1/20 0.40
▸ MAPK1 P28482 1/20 0.40
▸ HTT P42858 1/20 0.40
▸ ADORA2A P29274 3/20 0.39
▸ ADORA1 P30542 3/20 0.39
▸ ADORA3 P0DMS8 2/20 0.39
▸ HDAC6 Q9UBN7 1/20 0.38
▸ CHRNB4 P30926 1/20 0.38
▸ CHRNA3 P32297 1/20 0.38
▸ MAPT P10636 1/20 0.37
▸ OPRK1 P41145 2/20 0.37
▸ MKNK1 Q9BUB5 1/20 0.36
▸ MKNK2 Q9HBH9 1/20 0.36
▸ IRAK4 Q9NWZ3 1/20 0.36
▸ ADORA2B P29275 1/20 0.36
▸ CCNE2 O96020 1/20 0.35
▸ CDK4 P11802 1/20 0.35
▸ CCND1 P24385 1/20 0.35

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
SCHEMBL17111542 1.00 CUL4A (0.50) CUL4ASMN1; SMN2ALDH1A1MAPK1HTT
SCHEMBL17111522 0.84 CHRNB4 (0.40) CUL4ASMN1; SMN2ALDH1A1MAPK1HTT
SCHEMBL17111521 0.84 CHRNB4 (0.40) CUL4ASMN1; SMN2ALDH1A1MAPK1HTT
SCHEMBL708634 0.82 SMN1; SMN2 (0.63) SMN1; SMN2ALDH1A1MAPK1HTTMAPT
SCHEMBL708635 0.82 SMN1; SMN2 (0.63) SMN1; SMN2ALDH1A1MAPK1HTTMAPT
SCHEMBL31727317 0.81 CUL4A (0.45) CUL4ASMN1; SMN2ADORA2AADORA1ADORA3
SCHEMBL6125354 0.78 SMN1; SMN2 (0.45) SMN1; SMN2ALDH1A1HTTMAPTOPRK1
SCHEMBL30789741 0.75 CUL4A (0.44) CUL4ASMN1; SMN2ALDH1A1HTTADORA2A
SCHEMBL18150064 0.75 HDAC6 (0.51) ADORA2AADORA1ADORA3HDAC6MKNK1
SCHEMBL18149381 0.75 HDAC6 (0.51) ADORA2AADORA1ADORA3HDAC6MKNK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3122346-B1 TRKA KINASE INHIBITORS, COMPOSITIONS AND METHODS THEREOF MERCK SHARP & DOHME (US) 2020-07-15 — — EP disclosed
US-9815846-B2 TrkA kinase inhibitors, compositions and methods thereof MERCK SHARP & DOHME CORP. (US) 2017-11-14 — — US disclosed
US-20170114071-A1 TRKA KINASE INHIBITORS, COMPOSITIONS AND METHODS THEREOF MERCK SHARP & DOHME CORP. (US) 2017-04-27 — — US disclosed
EP-3122346-A2 TRKA KINASE INHIBITORS, COMPOSITIONS AND METHODS THEREOF Merck Sharp & Dohme Corp. (US) 2017-02-01 — — EP disclosed
WO-2015148344-A2 TRKA KINASE INHIBITORS, COMPOSITIONS AND METHODS THEREOF MERCK SHARP & DOHME CORP. (US) 2015-10-01 — — 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 (1 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-20170114071-A1 TRKA KINASE INHIBITORS, COMPOSITIONS AND METHODS THEREOF NGFR, NGF, NTRK1 CUL4A 4200/4885SMN1; SMN2 2012/4885ALDH1A1 4290/4885

“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.

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