SCHEMBL7362765

SCHEMBL7362765

COc1ccc(NC(C)C)c([N+](=O)[O-])c1

nearest known ligand 0.61

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HCAR3 P49019 1/20 0.58
MAPT P10636 3/20 0.56
SMN1; SMN2 Q16637 3/20 0.56
MAPK1 P28482 3/20 0.56
RAB9A P51151 2/20 0.56
NPC1 O15118 1/20 0.56
AKR1C3 P42330 3/20 0.54
AKR1C2 P52895 3/20 0.54
ALDH1A1 P00352 2/20 0.54
LMNA P02545 3/20 0.54
MEN1 O00255 3/20 0.53
KMT2A Q03164 3/20 0.53
ABCB1 P08183 1/20 0.53
ABCC1 P33527 1/20 0.53
TDP1 Q9NUW8 1/20 0.52
L3MBTL1 Q9Y468 1/20 0.52
AKR1B10 O60218 1/20 0.51
AKR1B1 P15121 1/20 0.51
AKR1C4 P17516 1/20 0.51
AKR1C1 Q04828 1/20 0.51

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
SCHEMBL3322365 0.88 MAPT (0.56) MAPTSMN1; SMN2MAPK1RAB9ANPC1
SCHEMBL9742270 0.88 MAPT (0.56) HCAR3MAPTSMN1; SMN2MAPK1RAB9A
SCHEMBL14734344 0.84 MAPT (0.56) MAPTSMN1; SMN2MAPK1RAB9ANPC1
SCHEMBL430629 0.82 MAPT (0.59) HCAR3MAPTSMN1; SMN2MAPK1RAB9A
SCHEMBL8950204 0.81 ABCB1 (0.41) HCAR3MAPTSMN1; SMN2MAPK1RAB9A
SCHEMBL29745296 0.81 MAPT (0.58) MAPTSMN1; SMN2MAPK1RAB9ANPC1
SCHEMBL7072960 0.81 MEN1 (0.53) MAPTSMN1; SMN2MAPK1RAB9ANPC1
SCHEMBL7071559 0.80 LMNA (0.76) MAPTSMN1; SMN2MAPK1RAB9ANPC1
Hydrochloric Acid SCHEMBL4762906 0.79 MAPT (0.57) MAPTSMN1; SMN2MAPK1RAB9ANPC1
Bromide SCHEMBL20984983 0.79 MAPT (0.57) MAPTSMN1; SMN2MAPK1RAB9ANPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120022070-A1 Heat Shock Protein 90 Inhibitors, Methods Of Preparing Same, And Methods For Their Use EMORY UNIVERSITY (US) 2012-01-26 US disclosed
US-5534521-A SEROTONIN ANTAGONISTS G. D. SEARLE & CO. (US) 1996-07-09 US disclosed
US-5521193-A SEROTONIN AGONISTS AND ANTAGONISTS G. D. SEARLE & CO. (US) 1996-05-28 US disclosed
US-5300512-A Antiserotonine agents; antagonist or agonist G. D. SEARLE & CO. (US) 1994-04-05 US disclosed
US-5280028-A Containing ketone structure in position2 G. D. SEARLE & CO. (US) 1994-01-18 US disclosed
WO-1994000449-A1 BENZIMIDAZOLE COMPOUNDS G.D. SEARLE & CO. (US) 1994-01-06 WO disclosed
WO-1994000454-A1 BENZIMIDAZOLE COMPOUNDS G.D. SEARLE & CO. (US) 1994-01-06 WO disclosed
WO-1992004350-A1 OXYGENATED QUINOXALINES THE UPJOHN COMPANY (US) 1992-03-19 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-20120022070-A1 Heat Shock Protein 90 Inhibitors, Methods Of Preparing Same, And Methods For Their Use HSP90AB1, HSP90AA1, HSP90AB2P HCAR3 4216/4885MAPT 357/4885SMN1; SMN2 1677/4885

“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.