SCHEMBL3401976

SCHEMBL3401976

COc1ccc(-c2ccc3oc(C(Nc4ccc(C(=O)N(C)CCC(=O)O)cc4)C4CCCCC4)c(C)c3c2)cn1

nearest known ligand 0.41

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
BTK Q06187 8/20 0.41
PTGS2 P35354 1/20 0.40
PIK3CD O00329 7/20 0.38
MAPT P10636 1/20 0.37
RCE1 Q9Y256 1/20 0.37
TAAR1 Q96RJ0 1/20 0.35
PIK3CA P42336 1/20 0.35
PIK3CB P42338 1/20 0.35
PIK3CG P48736 1/20 0.35
TP53 P04637 1/20 0.34

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
SCHEMBL717472 0.93 BTK (0.40) BTKPTGS2PIK3CDMAPTRCE1
SCHEMBL718506 0.91 PIK3CD (0.38) BTKPTGS2PIK3CDMAPTPIK3CA
SCHEMBL717568 0.88 TEAD4 (0.39)
SCHEMBL719915 0.86 NPC1 (0.45) MAPTTP53
SCHEMBL718744 0.86 BTK (0.38) BTK
SCHEMBL720474 0.86 PTGS2 (0.43) PTGS2RCE1TP53
SCHEMBL719610 0.86 BTK (0.44) BTKPIK3CDMAPTRCE1TAAR1
SCHEMBL719224 0.84 NPC1 (0.44) MAPTPIK3CBTP53
SCHEMBL720639 0.84 TEAD4 (0.37) MAPTTP53
SCHEMBL13552382 0.84 RCE1 (0.34) PTGS2RCE1TP53

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8436043-B2 Heterocyclic compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2013-05-07 US disclosed
US-8436043-B2 Heterocyclic compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2013-05-07 US disclosed
US-8436043-B2 Heterocyclic compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2013-05-07 US disclosed
US-20120270865-A2 HETEROCYCLIC COMPOUND TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-10-25 US disclosed
US-20120270865-A2 HETEROCYCLIC COMPOUND TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-10-25 US disclosed
US-20120053173-A1 HETEROCYCLIC COMPOUND TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-03-01 US disclosed
EP-2251326-A1 HETEROCYCLIC COMPOUND Takeda Pharmaceutical Company Limited (JP) 2010-11-17 EP 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-20120053173-A1 HETEROCYCLIC COMPOUND SLC5A2, SLC5A1, IAPP BTK 3094/4885PTGS2 798/4885PIK3CD 4071/4885
US-20120270865-A2 HETEROCYCLIC COMPOUND SLC5A2, SLC5A1, IAPP BTK 3094/4885PTGS2 798/4885PIK3CD 4071/4885

“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.