SCHEMBL2977699

SCHEMBL2977699

C[C@H](O)C(=O)NS(=O)(=O)c1ccccc1-c1ccc(CNCCNC(=O)[C@@H](CS)Cc2ccccc2F)c(F)c1

nearest known ligand 0.43

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
BDKRB1 P46663 7/20 0.43
ALOX5AP P20292 4/20 0.38
FEN1 P39748 4/20 0.38
AGTR1 P30556 5/20 0.38
AGTR2 P50052 4/20 0.38
OPRM1 P35372 1/20 0.37
OPRK1 P41145 1/20 0.37
MME P08473 1/20 0.36

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
SCHEMBL2976613 0.92 BDKRB1 (0.41) BDKRB1ALOX5APFEN1AGTR1AGTR2
SCHEMBL2970180 0.92 ALOX5AP (0.41) BDKRB1ALOX5APFEN1AGTR1AGTR2
SCHEMBL2969484 0.91 OPRM1 (0.42) AGTR1AGTR2OPRM1OPRK1MME
SCHEMBL2977697 0.89 PSMB8 (0.39) BDKRB1ALOX5APFEN1AGTR1AGTR2
SCHEMBL2977897 0.89 BDKRB1 (0.40) BDKRB1ALOX5APFEN1AGTR1AGTR2
SCHEMBL2969480 0.86 NPSR1 (0.38) ALOX5APFEN1AGTR1AGTR2
SCHEMBL2971435 0.84 MME (0.42) ALOX5APFEN1AGTR1AGTR2MME
SCHEMBL2978574 0.84 CD274 (0.34)
SCHEMBL839650 0.84 AGTR1 (0.38) BDKRB1AGTR1AGTR2
SCHEMBL2963467 0.83 BDKRB1 (0.40) BDKRB1ALOX5APFEN1AGTR1AGTR2

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-8735625-B2 Dual-acting antihypertensive agents THERAVANCE, INC. (US) 2014-05-27 US disclosed
US-20140046075-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS THERAVANCE, INC. (US) 2014-02-13 US disclosed
US-8394846-B2 Dual-acting antihypertensive agents THERAVANCE, INC. (US) 2013-03-12 US disclosed
US-20120129900-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS THERAVANCE, INC. (US) 2012-05-24 US disclosed
US-20100267788-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS THERAVANCE, INC. (US) 2010-10-21 US disclosed
US-7777077-B2 2-Mercaptomethyl-4-methylpentanoic Acid (2-Butyryl-[2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl]aminoethyl)amide THERAVANCE, INC. (US) 2010-08-17 US disclosed
US-20080188533-A1 2-Mercaptomethyl-4-methylpentanoic Acid (2-Butyryl-[2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl]aminoethyl)amide THERAVANCE BIOPHARMA R&D IP, LLC 2008-08-07 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 (4 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-20100267788-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, REN, AGTR2 BDKRB1 35/4885ALOX5AP 2881/4885FEN1 4476/4885
US-20140046075-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, REN, AGTR2 BDKRB1 35/4885ALOX5AP 2881/4885FEN1 4476/4885
US-20080188533-A1 2-Mercaptomethyl-4-methylpentanoic Acid (2-Butyryl-[2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl]aminoethyl)amide MME, AGTR1, AGTR2 BDKRB1 54/4885ALOX5AP 1078/4885FEN1 4738/4885
US-20120129900-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, REN, AGTR2 BDKRB1 35/4885ALOX5AP 2881/4885FEN1 4476/4885

“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.