SCHEMBL4547972

SCHEMBL4547972

O=C(Nc1cccc2oc(-c3cccc(OC(F)(F)F)c3)nc12)c1cnccn1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ NPC1 O15118 2/20 0.50
▸ RAB9A P51151 2/20 0.50
▸ L3MBTL1 Q9Y468 1/20 0.50
▸ MAPT P10636 4/20 0.49
▸ P2RY14 Q15391 3/20 0.45
▸ TSHR P16473 2/20 0.45
▸ ALDH1A1 P00352 3/20 0.44
▸ ALOX15 P16050 2/20 0.44
▸ SMN1; SMN2 Q16637 2/20 0.44
▸ ABL1 P00519 1/20 0.44
▸ MCL1 Q07820 1/20 0.42
▸ HDAC3 O15379 1/20 0.41
▸ HDAC1 Q13547 1/20 0.41
▸ HDAC2 Q92769 1/20 0.41
▸ HDAC8 Q9BY41 1/20 0.41
▸ HDAC6 Q9UBN7 1/20 0.41
▸ GSK3A P49840 1/20 0.41
▸ GSK3B P49841 1/20 0.41
▸ IRAK4 Q9NWZ3 1/20 0.41
▸ DHODH Q02127 1/20 0.40

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
SCHEMBL4547971 0.86 BRAF (0.51) MAPTP2RY14TSHRALDH1A1ALOX15
SCHEMBL1937113 0.86 P2RY14 (0.45) MAPTP2RY14HDAC3HDAC1HDAC2
SCHEMBL4547969 0.84 ALDH1A1 (0.60) NPC1RAB9AMAPTTSHRALDH1A1
SCHEMBL1029914 0.82 NPC1 (0.52) NPC1RAB9AL3MBTL1MAPTTSHR
SCHEMBL12219993 0.77 NPC1 (0.48) NPC1RAB9AL3MBTL1MAPTTSHR
SCHEMBL12029120 0.77 ALDH1A1 (0.47) NPC1RAB9AL3MBTL1MAPTTSHR
SCHEMBL12753145 0.76 SMN1; SMN2 (0.54) NPC1RAB9AL3MBTL1TSHRALDH1A1
SCHEMBL27843554 0.72 NPC1 (0.68) NPC1RAB9AL3MBTL1MAPTTSHR
SCHEMBL4547970 0.72 TLR7 (0.42) MAPTP2RY14ALDH1A1TP53
SCHEMBL17772298 0.71 SMN1; SMN2 (0.51) NPC1RAB9AMAPTTSHRALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120108585-A1 BENZOXAZOLES, BENZTHIAZOLES AND RELATED ANALOGS AS SIRTUIN MODULATORS SIRTRIS PHARMACEUTICALS, INC. (US) 2012-05-03 — — US disclosed
US-20120108585-A1 BENZOXAZOLES, BENZTHIAZOLES AND RELATED ANALOGS AS SIRTUIN MODULATORS SIRTRIS PHARMACEUTICALS, INC. (US) 2012-05-03 — — US disclosed
WO-2010019606-A1 BENZOXAZOLES, BENZTHIAZOLES AND RELATED ANALOGS AS SIRTUIN MODULATORS SIRTRIS PHARMACEUTICALS, INC. (US) 2010-02-18 — — 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-20120108585-A1 BENZOXAZOLES, BENZTHIAZOLES AND RELATED ANALOGS AS SIRTUIN MODULATORS SIRT1, SIRT3, SIRT2 NPC1 3859/4885RAB9A 1412/4885L3MBTL1 3052/4885

“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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