SCHEMBL2962639

SCHEMBL2962639

NC(=O)CN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)C(=O)CC1CCCC1

nearest known ligand 0.39

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
LTB4R2 Q9NPC1 2/20 0.39
AGTR1 P30556 4/20 0.38
SLC2A1 P11166 1/20 0.36
BRS3 P32247 5/20 0.34
CXCR4 P61073 1/20 0.34
CMKLR1 Q99788 1/20 0.34
AGTR2 P50052 1/20 0.34
SLC6A4 P31645 2/20 0.33
PTGES O14684 1/20 0.32
HDAC1 Q13547 1/20 0.32
HDAC6 Q9UBN7 1/20 0.32
HTR5A P47898 2/20 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
SCHEMBL2976110 0.96 LTB4R2 (0.42) LTB4R2AGTR1SLC2A1BRS3AGTR2
SCHEMBL2974406 0.91 HTR5A (0.41) LTB4R2AGTR1SLC2A1BRS3SLC6A4
SCHEMBL2962647 0.89 LTB4R2 (0.41) LTB4R2AGTR1SLC2A1CXCR4CMKLR1
SCHEMBL2978110 0.86 PTGES (0.37) AGTR1BRS3CXCR4CMKLR1AGTR2
SCHEMBL2976115 0.85 LTB4R2 (0.45) LTB4R2AGTR1SLC2A1AGTR2SLC6A4
SCHEMBL2970915 0.84 AGTR1 (0.46) LTB4R2AGTR1AGTR2
SCHEMBL2977805 0.84 ALDH1A1 (0.41) PTGESHDAC1HDAC6
SCHEMBL2977239 0.84 LTB4R2 (0.44) LTB4R2AGTR1AGTR2HDAC1HDAC6
SCHEMBL2971001 0.83 AGTR1 (0.51) LTB4R2AGTR1AGTR2
SCHEMBL840461 0.82 AGTR1 (0.42) LTB4R2AGTR1AGTR2SLC6A4

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 10 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-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 LTB4R2 698/4885AGTR1 1/4885SLC2A1 3397/4885
US-20150011597-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, REN, AGTR2 LTB4R2 698/4885AGTR1 1/4885SLC2A1 3397/4885
US-20140046075-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, REN, AGTR2 LTB4R2 698/4885AGTR1 1/4885SLC2A1 3397/4885
US-20080188533-A1 2-Mercaptomethyl-4-methylpentanoic Acid (2-Butyryl-[2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl]aminoethyl)amide MME, AGTR1, AGTR2 LTB4R2 289/4885AGTR1 2/4885SLC2A1 4240/4885
US-20120129900-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, REN, AGTR2 LTB4R2 698/4885AGTR1 1/4885SLC2A1 3397/4885

“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.