SCHEMBL841345

SCHEMBL841345

CCCCC(=O)N(CCCNC(=O)C(Cc1ccccc1)C(=O)NO)Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1

nearest known ligand 0.45

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
AGTR1 P30556 9/20 0.45
LTB4R2 Q9NPC1 8/20 0.44
MMP8 P22894 1/20 0.44
HDAC3 O15379 1/20 0.41
HDAC1 Q13547 1/20 0.41
HDAC2 Q92769 1/20 0.41
HDAC6 Q9UBN7 1/20 0.41
NCOR2 Q9Y618 1/20 0.41
AGTR2 P50052 1/20 0.40
ABCB11 O95342 1/20 0.40
GP6 Q9HCN6 1/20 0.40

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
SCHEMBL840619 0.96 AGTR1 (0.46) AGTR1LTB4R2MMP8HDAC3HDAC1
SCHEMBL840227 0.92 MMP8 (0.41) AGTR1LTB4R2MMP8
SCHEMBL840170 0.91 MMP8 (0.44) AGTR1LTB4R2MMP8HDAC3HDAC1
SCHEMBL839955 0.89 MMP8 (0.43) AGTR1LTB4R2MMP8
SCHEMBL839725 0.87 AGTR1 (0.44) AGTR1LTB4R2MMP8HDAC3HDAC1
SCHEMBL841062 0.86 AGTR1 (0.45) AGTR1LTB4R2MMP8AGTR2ABCB11
SCHEMBL839959 0.85 AGTR1 (0.42) AGTR1LTB4R2ABCB11GP6
SCHEMBL841032 0.85 MMP8 (0.44) MMP8
SCHEMBL2298 0.85 AGTR1 (0.50) AGTR1LTB4R2HDAC3HDAC1HDAC2
SCHEMBL840869 0.85 AGTR1 (0.52) AGTR1LTB4R2MMP8HDAC3HDAC1

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 1/4885LTB4R2 698/4885MMP8 1617/4885
US-20150011597-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, REN, AGTR2 AGTR1 1/4885LTB4R2 698/4885MMP8 1617/4885
US-20140046075-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, REN, AGTR2 AGTR1 1/4885LTB4R2 698/4885MMP8 1617/4885
US-20080188533-A1 2-Mercaptomethyl-4-methylpentanoic Acid (2-Butyryl-[2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl]aminoethyl)amide MME, AGTR1, AGTR2 AGTR1 2/4885LTB4R2 289/4885MMP8 2209/4885
US-20120129900-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, REN, AGTR2 AGTR1 1/4885LTB4R2 698/4885MMP8 1617/4885

“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.