SCHEMBL841748

SCHEMBL841748

CCCC(=O)N(CCC(=O)NC[C@H](S)Cc1ccccc1)Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)c(Cl)c1

nearest known ligand 0.39

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
AGTR1 P30556 1/20 0.39
AGTR2 P50052 1/20 0.39
HDAC1 Q13547 5/20 0.34
HDAC6 Q9UBN7 5/20 0.34
RORC P51449 3/20 0.33
KDM4E B2RXH2 1/20 0.32
ALDH1A1 P00352 1/20 0.32
LIMK1 P53667 1/20 0.32
LIMK2 P53671 1/20 0.32

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
SCHEMBL841749 1.00 AGTR1 (0.39) AGTR1AGTR2HDAC1HDAC6RORC
SCHEMBL840422 0.94 AGTR1 (0.36) AGTR1AGTR2RORCALDH1A1LIMK1
SCHEMBL840423 0.94 AGTR1 (0.36) AGTR1AGTR2RORCALDH1A1LIMK1
SCHEMBL840245 0.92 AGTR1 (0.39) AGTR1AGTR2HDAC1HDAC6
SCHEMBL840246 0.92 AGTR1 (0.39) AGTR1AGTR2HDAC1HDAC6
SCHEMBL841745 0.91 AGTR1 (0.37) AGTR1AGTR2RORCALDH1A1
SCHEMBL841746 0.91 AGTR1 (0.37) AGTR1AGTR2RORCALDH1A1
SCHEMBL839185 0.87 AGTR1 (0.36) AGTR1AGTR2RORCALDH1A1
SCHEMBL839184 0.87 AGTR1 (0.36) AGTR1AGTR2RORCALDH1A1
SCHEMBL840648 0.86 AGTR1 (0.36) AGTR1AGTR2RORCLIMK1LIMK2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20150011597-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS THERAVANCE BIOPHARMA R&D IP, LLC. (US) 2015-01-08 US disclosed
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-8143298-B2 Dual-acting antihypertensive agents THERAVANCE, INC. (US) 2012-03-27 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 (5 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 AGTR1 1/4885AGTR2 3/4885HDAC1 1285/4885
US-20150011597-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, REN, AGTR2 AGTR1 1/4885AGTR2 3/4885HDAC1 1285/4885
US-20140046075-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, REN, AGTR2 AGTR1 1/4885AGTR2 3/4885HDAC1 1285/4885
US-20080188533-A1 2-Mercaptomethyl-4-methylpentanoic Acid (2-Butyryl-[2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl]aminoethyl)amide MME, AGTR1, AGTR2 AGTR1 2/4885AGTR2 3/4885HDAC1 1338/4885
US-20120129900-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, REN, AGTR2 AGTR1 1/4885AGTR2 3/4885HDAC1 1285/4885

“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.