SCHEMBL4557461

SCHEMBL4557461

COc1ccc2c(c1OC)CCCC2n1c(/C=C/C(=O)N2CCSCC2)c(C#N)c2c(C)cc(C)nc21

nearest known ligand 0.37

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
PARP1 P09874 1/20 0.37
TRPV1 Q8NER1 1/20 0.37
PTGS1 P23219 1/20 0.35
PTGS2 P35354 1/20 0.35
CFD P00746 2/20 0.34
ALDH1A1 P00352 10/20 0.33
KDM4E B2RXH2 8/20 0.33
HPGD P15428 4/20 0.33
HSD17B10 Q99714 3/20 0.33
KMT2A Q03164 1/20 0.32
POLB P06746 1/20 0.32
TSHR P16473 1/20 0.31
NPC1 O15118 1/20 0.31
MAPT P10636 1/20 0.30
BCHE P06276 1/20 0.30
TDP1 Q9NUW8 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
SCHEMBL4557463 1.00 PARP1 (0.37) PARP1TRPV1PTGS1PTGS2CFD
SCHEMBL4482525 0.96 TRPV1 (0.37) PARP1TRPV1PTGS1PTGS2CFD
SCHEMBL4482520 0.96 TRPV1 (0.37) PARP1TRPV1PTGS1PTGS2CFD
SCHEMBL4493333 0.92 PARP1 (0.37) PARP1TRPV1PTGS2CFDALDH1A1
SCHEMBL4493326 0.92 PARP1 (0.37) PARP1TRPV1PTGS2CFDALDH1A1
SCHEMBL4474879 0.89 PARP1 (0.39) PARP1ALDH1A1KDM4EHPGDHSD17B10
SCHEMBL4474885 0.89 PARP1 (0.39) PARP1ALDH1A1KDM4EHPGDHSD17B10
SCHEMBL4487094 0.89 KMT2A (0.43) PARP1CFDALDH1A1KDM4EHPGD
SCHEMBL4487099 0.89 KMT2A (0.43) PARP1CFDALDH1A1KDM4EHPGD
SCHEMBL4481839 0.89 TRPV1 (0.37) TRPV1PTGS2CFDALDH1A1KDM4E

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-7582651-B2 Pyrrolopyridine derivative and use thereof TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2009-09-01 US disclosed
US-20060167038-A1 Pyrrolopyridine derivative and use thereof TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2006-07-27 US disclosed
EP-1535922-A1 PYRROLOPYRIDINE DERIVATIVE AND USE THEREOF Takeda Pharmaceutical Company Limited (JP) 2005-06-01 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 (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-20060167038-A1 Pyrrolopyridine derivative and use thereof OPRD1, TRPV1, OPRM1 PARP1 2989/4885TRPV1 2/4885PTGS1 369/4885

“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.