SCHEMBL840454

SCHEMBL840454

CCCC(CCNC(=O)C(S)Cc1ccccc1)C(=O)NCc1ccc(C(=O)O)cc1

nearest known ligand 0.48

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
PPARG P37231 3/20 0.48
CA1 P00915 1/20 0.46
CA2 P00918 1/20 0.46
EPHX2 P34913 4/20 0.45
SMO Q99835 2/20 0.45
HDAC3 O15379 2/20 0.44
HDAC1 Q13547 2/20 0.44
HDAC2 Q92769 2/20 0.44
HDAC4 P56524 1/20 0.44
HDAC8 Q9BY41 1/20 0.44
L3MBTL1 Q9Y468 1/20 0.43
NR1H4 Q96RI1 2/20 0.43
LAP3 P28838 1/20 0.42

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
SCHEMBL839434 0.89 MME (0.54) PPARGCA1CA2EPHX2
SCHEMBL841451 0.85 MMP8 (0.61) HDAC3HDAC1HDAC2HDAC4HDAC8
SCHEMBL841540 0.82 CA1 (0.47) PPARGCA1CA2EPHX2SMO
SCHEMBL839764 0.81 CA1 (0.49) PPARGCA1CA2EPHX2SMO
SCHEMBL840548 0.80 CA1 (0.47) CA1CA2EPHX2SMOHDAC3
SCHEMBL2963579 0.76 MME (0.57)
SCHEMBL841258 0.76 MMP8 (0.54) CA1CA2
SCHEMBL7432885 0.75 MME (0.63) PPARGEPHX2NR1H4
SCHEMBL6116952 0.75 CA1 (0.45) CA1CA2EPHX2SMOHDAC3
SCHEMBL840453 0.73 LTB4R2 (0.50) HDAC3HDAC1HDAC2HDAC4HDAC8

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-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-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 (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 PPARG 3754/4885CA1 4380/4885CA2 649/4885
US-20150011597-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, REN, AGTR2 PPARG 3754/4885CA1 4380/4885CA2 649/4885
US-20140046075-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, REN, AGTR2 PPARG 3754/4885CA1 4380/4885CA2 649/4885
US-20080188533-A1 2-Mercaptomethyl-4-methylpentanoic Acid (2-Butyryl-[2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl]aminoethyl)amide MME, AGTR1, AGTR2 PPARG 2303/4885CA1 3247/4885CA2 1122/4885

“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.