SCHEMBL3178017

SCHEMBL3178017

N#Cc1ccc(Sc2ccc(CO)cc2)cn1

nearest known ligand 0.41

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CHEK1 O14757 3/20 0.41
MAOA P21397 4/20 0.33
MAOB P27338 4/20 0.33
AR P10275 1/20 0.33
GRM2 Q14416 2/20 0.32
ALDH1A1 P00352 1/20 0.31
MAPT P10636 1/20 0.31
LGALS3 P17931 2/20 0.31
EGLN1 Q9GZT9 1/20 0.31
CYP11B1 P15538 1/20 0.31
CYP11B2 P19099 1/20 0.31
TOP2A P11388 1/20 0.30
TOP2B Q02880 1/20 0.30
MKNK1 Q9BUB5 1/20 0.30
MKNK2 Q9HBH9 1/20 0.30
KCNQ3 O43525 1/20 0.30
KCNQ2 O43526 1/20 0.30

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
SCHEMBL3164974 0.84 CHEK1 (0.43) CHEK1MAOAMAOBGRM2CYP11B1
SCHEMBL453185 0.81 CHEK1 (0.44) CHEK1ARGRM2EGLN1CYP11B1
SCHEMBL17539185 0.78 CYP3A4 (0.50) CHEK1MAOAMAOBALDH1A1MAPT
SCHEMBL17502180 0.76 SLC22A12 (0.43) CHEK1MAOAMAOBALDH1A1MKNK2
SCHEMBL3178059 0.75 MAOB (0.59) MAOAMAOBCYP11B1CYP11B2
SCHEMBL10887327 0.74 TSHR (0.48) ALDH1A1MAPTTOP2ATOP2BMKNK1
SCHEMBL15231938 0.72 SLC40A1 (0.36) CHEK1MAOAMAOBALDH1A1LGALS3
SCHEMBL3167160 0.72 MAOB (0.39) CHEK1MAOAMAOBARALDH1A1
SCHEMBL17502172 0.72 PTPN1 (0.45) ALDH1A1MAPTKCNQ3KCNQ2
SCHEMBL5871891 0.70 GRM2 (0.42) CHEK1ARGRM2ALDH1A1MAPT

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
US-7858646-B2 Potentiators of glutamate receptors ELI LILLY AND COMPANY (US) 2010-12-28 US disclosed
EP-1817300-B1 POTENTIATORS OF GLUTAMATE RECEPTORS LILLY CO ELI (US) 2010-03-17 EP disclosed
US-20080096930-A1 1-(2-hydroxy-3-methyl-4-{4-[4-(1H-tetrazol-5-yl)-pyridin-2-yloxy]-benzyloxy}-phenyl)-ethanone; 6-(3-((4-acetyl-3-hydroxy-2-propylphenoxy)methyl)phenylthio)isonicotinic acid; 1-(2-hydroxy-4-{3-[4-(2H-tetrazol-5-yl)-pyridin-2-yloxy]-benzyloxy}-3-trifluoromethyl-phenyl)-ethanone; treatment of migriane ARRAY BIOPHARMA, INC. 2008-04-24 US disclosed
EP-1817300-A1 POTENTIATORS OF GLUTAMATE RECEPTORS ELI LILLY AND COMPANY (US) 2007-08-15 EP disclosed
WO-2006057860-A1 POTENTIATORS OF GLUTAMATE RECEPTORS ELI LILLY AND COMPANY (US) 2006-06-01 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-20080096930-A1 1-(2-hydroxy-3-methyl-4-{4-[4-(1H-tetrazol-5-yl)-pyridin-2-yloxy]-benzyloxy}-phenyl)-ethanone; 6-(3-((4-acetyl-3-hydroxy-2-propylphenoxy)methyl)phenylthio)isonicotinic acid; 1-(2-hydroxy-4-{3-[4-(2H-tetrazol-5-yl)-pyridin-2-yloxy]-benzyloxy}-3-trifluoromethyl-phenyl)-ethanone; treatment of migriane HTR7, UGT2B7, HK1 CHEK1 4200/4885MAOA 1140/4885MAOB 496/4885

“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.