SCHEMBL840453

SCHEMBL840453

CCCCC(=O)N(CCNC(=O)[C@@H](S)Cc1ccccc1)Cc1ccc(C(=O)O)cc1

nearest known ligand 0.50

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
LTB4R2 Q9NPC1 8/20 0.50
HDAC1 Q13547 5/20 0.50
HDAC6 Q9UBN7 5/20 0.50
HDAC3 O15379 3/20 0.50
HDAC2 Q92769 3/20 0.50
NCOR2 Q9Y618 1/20 0.50
TMEM97 Q5BJF2 2/20 0.45
SIGMAR1 Q99720 2/20 0.45
OPRK1 P41145 1/20 0.41
HDAC4 P56524 1/20 0.41
HDAC7 Q8WUI4 1/20 0.41
HDAC10 Q969S8 1/20 0.41
HDAC11 Q96DB2 1/20 0.41
HDAC8 Q9BY41 1/20 0.41
HDAC9 Q9UKV0 1/20 0.41
HDAC5 Q9UQL6 1/20 0.41
FOLH1 Q04609 1/20 0.41
L3MBTL1 Q9Y468 1/20 0.41

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
SCHEMBL839433 0.89 MME (0.52) LTB4R2HDAC1HDAC6HDAC3HDAC2
SCHEMBL841450 0.87 HDAC1 (0.53) LTB4R2HDAC1HDAC6HDAC3HDAC2
SCHEMBL841539 0.83 HDAC1 (0.51) LTB4R2HDAC1HDAC6HDAC3HDAC2
SCHEMBL839763 0.83 HDAC1 (0.53) LTB4R2HDAC1HDAC6HDAC3HDAC2
SCHEMBL840547 0.80 HDAC1 (0.50) LTB4R2HDAC1HDAC6HDAC3HDAC2
SCHEMBL841257 0.78 HDAC1 (0.54) LTB4R2HDAC1HDAC6HDAC3HDAC2
SCHEMBL2963575 0.77 LTB4R2 (0.66) LTB4R2
SCHEMBL6116943 0.76 HDAC1 (0.49) LTB4R2HDAC1HDAC6HDAC3HDAC2
SCHEMBL840454 0.73 PPARG (0.48) HDAC1HDAC3HDAC2HDAC4HDAC8
SCHEMBL489423 0.73 LTB4R2 (0.62) LTB4R2

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 LTB4R2 698/4885HDAC1 1285/4885HDAC6 2096/4885
US-20150011597-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, REN, AGTR2 LTB4R2 698/4885HDAC1 1285/4885HDAC6 2096/4885
US-20140046075-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, REN, AGTR2 LTB4R2 698/4885HDAC1 1285/4885HDAC6 2096/4885
US-20080188533-A1 2-Mercaptomethyl-4-methylpentanoic Acid (2-Butyryl-[2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl]aminoethyl)amide MME, AGTR1, AGTR2 LTB4R2 289/4885HDAC1 1338/4885HDAC6 1532/4885
US-20120129900-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, REN, AGTR2 LTB4R2 698/4885HDAC1 1285/4885HDAC6 2096/4885

“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.