SCHEMBL841122

SCHEMBL841122

CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)C(CNC(=O)CNC(=O)C(CS)Cc1ccccc1)C(=O)O

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
AGTR1 P30556 13/20 0.49
MME P08473 5/20 0.45
LTB4R2 Q9NPC1 5/20 0.44
ABCB11 O95342 1/20 0.44
GP6 Q9HCN6 1/20 0.44
HDAC3 O15379 1/20 0.38
HDAC4 P56524 1/20 0.38
HDAC1 Q13547 1/20 0.38
HDAC7 Q8WUI4 1/20 0.38
HDAC2 Q92769 1/20 0.38
HDAC10 Q969S8 1/20 0.38
HDAC11 Q96DB2 1/20 0.38
HDAC8 Q9BY41 1/20 0.38
HDAC6 Q9UBN7 1/20 0.38
HDAC9 Q9UKV0 1/20 0.38
HDAC5 Q9UQL6 1/20 0.38
ALDH1A1 P00352 1/20 0.37
ACE P12821 1/20 0.37
HPGD P15428 1/20 0.37
MAPK1 P28482 1/20 0.37

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
SCHEMBL839972 0.90 AGTR1 (0.49) AGTR1MMELTB4R2ABCB11GP6
SCHEMBL840869 0.84 AGTR1 (0.52) AGTR1LTB4R2ABCB11GP6HDAC3
SCHEMBL9490562 0.84 AGTR1 (0.66) AGTR1LTB4R2ABCB11GP6HDAC3
SCHEMBL682685 0.84 AGTR1 (0.66) AGTR1LTB4R2ABCB11GP6HDAC3
SCHEMBL489833 0.82 LTB4R2 (0.45) AGTR1MMELTB4R2ALDH1A1ACE
SCHEMBL2879 0.81 AGTR1 (0.58) AGTR1LTB4R2ABCB11GP6
SCHEMBL7270892 0.81 AGTR1 (0.58) AGTR1LTB4R2ABCB11GP6
SCHEMBL684192 0.81 AGTR1 (0.58) AGTR1LTB4R2ABCB11GP6
SCHEMBL2878 0.81 AGTR1 (0.58) AGTR1LTB4R2ABCB11GP6
SCHEMBL682686 0.81 AGTR1 (0.63) AGTR1LTB4R2ABCB11GP6

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 11 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
EP-2132187-A2 DUAL-ACTING ANTIHYPERTENSIVE AGENTS Theravance, Inc. (US) 2009-12-16 EP disclosed
WO-2008097459-A2 DUAL-ACTING ANTIHYPERTENSIVE AGENTS THERAVANCE, INC. (US) 2008-08-14 WO 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 1/4885MME 8/4885LTB4R2 698/4885
US-20150011597-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, REN, AGTR2 AGTR1 1/4885MME 8/4885LTB4R2 698/4885
US-20140046075-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, REN, AGTR2 AGTR1 1/4885MME 8/4885LTB4R2 698/4885
US-20080188533-A1 2-Mercaptomethyl-4-methylpentanoic Acid (2-Butyryl-[2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl]aminoethyl)amide MME, AGTR1, AGTR2 AGTR1 2/4885MME 1/4885LTB4R2 289/4885
US-20120129900-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, REN, AGTR2 AGTR1 1/4885MME 8/4885LTB4R2 698/4885

“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.