SCHEMBL834052

SCHEMBL834052

COC(=O)/C=C/c1ccc(NCCN(C)C)c([N+](=O)[O-])c1

nearest known ligand 0.57

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 7/20 0.57
NPSR1 Q6W5P4 1/20 0.57
SMN1; SMN2 Q16637 1/20 0.47
MAPT P10636 8/20 0.46
MAPK1 P28482 2/20 0.46
TDP1 Q9NUW8 2/20 0.46
RECQL P46063 1/20 0.46
HCAR3 P49019 2/20 0.46
PKM P14618 2/20 0.45
MEN1 O00255 2/20 0.45
KMT2A Q03164 2/20 0.45
CYP2C19 P33261 1/20 0.44
MCL1 Q07820 1/20 0.43
TTR P02766 1/20 0.43
APP P05067 1/20 0.43
TOP2A P11388 1/20 0.43
RAB9A P51151 2/20 0.43
PTGER4 P35408 1/20 0.43
KDM4E B2RXH2 1/20 0.43
NPC1 O15118 1/20 0.42

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
SCHEMBL834053 1.00 ALDH1A1 (0.57) ALDH1A1NPSR1SMN1; SMN2MAPTMAPK1
SCHEMBL29674921 0.89 HDAC6 (0.51) ALDH1A1NPSR1MAPTMAPK1TDP1
SCHEMBL831429 0.89 HDAC6 (0.51) ALDH1A1NPSR1MAPTMAPK1TDP1
SCHEMBL831430 0.89 HDAC6 (0.51) ALDH1A1NPSR1MAPTMAPK1TDP1
SCHEMBL833459 0.88 MAPT (0.43) ALDH1A1NPSR1SMN1; SMN2MAPTMAPK1
SCHEMBL833458 0.88 MAPT (0.43) ALDH1A1NPSR1SMN1; SMN2MAPTMAPK1
SCHEMBL833039 0.87 ALDH1A1 (0.50) ALDH1A1SMN1; SMN2MAPTMAPK1TDP1
SCHEMBL833038 0.87 ALDH1A1 (0.50) ALDH1A1SMN1; SMN2MAPTMAPK1TDP1
SCHEMBL832816 0.86 MAPT (0.50) ALDH1A1SMN1; SMN2MAPTMAPK1TDP1
SCHEMBL830286 0.86 MAPT (0.53) ALDH1A1SMN1; SMN2MAPTMAPK1TDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2131840-B1 COMBINATION OF BENZIMIDAZOLE ANTI-CANCER AGENT AND A SECOND ANTI-CANCER AGENT MEI PHARMA INC (US) 2018-10-17 EP disclosed
US-8143282-B2 Heterocyclic compounds S*BIO PTE LTD. (SG) 2012-03-27 US disclosed
EP-1937650-B1 HETEROCYCLIC COMPOUNDS S BIO PTE LTD (SG) 2011-06-15 EP disclosed
US-20100098691-A1 COMBINATION OF BENZIMIDAZOLE ANTI-CANCER AGENT AND A SECOND ANTI-CANCER AGENT S'BIO PTE LTD (SG) 2010-04-22 US disclosed
EP-2131840-A1 COMBINATION OF BENZIMIDAZOLE ANTI-CANCER AGENT AND A SECOND ANTI-CANCER AGENT S*Bio Pte Ltd (SG) 2009-12-16 EP disclosed
US-20090048300-A1 Heterocyclic Compounds S*BIO PTE LTD. (SG) 2009-02-19 US disclosed
WO-2008108741-A1 COMBINATION OF BENZIMIDAZOLE ANTI-CANCER AGENT AND A SECOND ANTI-CANCER AGENT S*BIO PTE LTD (SG) 2008-09-12 WO disclosed
EP-1937650-A1 HETEROCYCLIC COMPOUNDS S*Bio Pte Ltd (SG) 2008-07-02 EP disclosed
WO-2007030080-A1 HETEROCYCLIC COMPOUNDS S*BIO PTE LTD (SG) 2007-03-15 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 (2 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-20090048300-A1 Heterocyclic Compounds HDAC1, HDAC3, HDAC11 ALDH1A1 343/4885NPSR1 3241/4885SMN1; SMN2 3885/4885
US-20100098691-A1 COMBINATION OF BENZIMIDAZOLE ANTI-CANCER AGENT AND A SECOND ANTI-CANCER AGENT PAICS, HDAC5, HDAC4 ALDH1A1 265/4885NPSR1 4698/4885SMN1; SMN2 3933/4885

“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.