SCHEMBL893582

SCHEMBL893582

NC(=O)O[C@@H](Cc1ccccc1)[C@H](O)C[C@H](N)C(Cc1cncs1)c1ccccc1

nearest known ligand 0.37

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
SLC6A3 Q01959 6/20 0.37
CYP3A4 P08684 7/20 0.35
PARP15 Q460N3 1/20 0.35
PARP10 Q53GL7 1/20 0.35
TDP1 Q9NUW8 1/20 0.34
GPR142 Q7Z601 5/20 0.34
SLC6A4 P31645 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
SCHEMBL15967935 0.85 ACACB (0.39) CYP3A4
SCHEMBL893121 0.85 ACACB (0.39) CYP3A4
SCHEMBL893583 0.80 GPR142 (0.43) CYP3A4GPR142
SCHEMBL4248616 0.80 CYP3A4 (0.37) SLC6A3CYP3A4PARP15PARP10TDP1
SCHEMBL4248614 0.80 CYP3A4 (0.37) SLC6A3CYP3A4PARP15PARP10TDP1
SCHEMBL894363 0.74 TDP1 (0.40) CYP3A4TDP1GPR142
SCHEMBL14119112 0.74 CYP3A4 (0.43) CYP3A4
SCHEMBL4245411 0.72 CYP3A4 (0.46) CYP3A4TDP1
SCHEMBL4957591 0.72 EPHX1 (0.46)
SCHEMBL4957664 0.72 EPHX1 (0.46)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140243340-A1 CYTOCHROME P450 OXIDASE INHIBITORS AND USES THEREOF ABBVIE INC. (US) 2014-08-28 US disclosed
US-20120083490-A1 CYTOCHROME P450 OXIDASE INHIBITORS AND USES THEREOF ABBOTT LABORATORIES (US) 2012-04-05 US 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-20120083490-A1 CYTOCHROME P450 OXIDASE INHIBITORS AND USES THEREOF CYP3A43, CYP3A5, POR SLC6A3 878/4885CYP3A4 8/4885PARP15 2206/4885
US-20140243340-A1 CYTOCHROME P450 OXIDASE INHIBITORS AND USES THEREOF CYP3A43, CYP3A5, POR SLC6A3 878/4885CYP3A4 8/4885PARP15 2206/4885

“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.