SCHEMBL2977246

SCHEMBL2977246

NCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)C(=O)Cc1ccccc1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
LTB4R2 Q9NPC1 4/20 0.48
REN P00797 2/20 0.46
HDAC1 Q13547 2/20 0.43
HDAC6 Q9UBN7 2/20 0.43
HDAC3 O15379 1/20 0.43
HDAC4 P56524 1/20 0.43
HDAC7 Q8WUI4 1/20 0.43
HDAC2 Q92769 1/20 0.43
HDAC10 Q969S8 1/20 0.43
HDAC11 Q96DB2 1/20 0.43
HDAC8 Q9BY41 1/20 0.43
HDAC9 Q9UKV0 1/20 0.43
HDAC5 Q9UQL6 1/20 0.43
AGTR1 P30556 2/20 0.41
AGTR2 P50052 1/20 0.41
MLNR O43193 2/20 0.40
CNR2 P34972 1/20 0.39
LPAR1 Q92633 1/20 0.39
MC3R P41968 3/20 0.39
MC4R P32245 2/20 0.39

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
SCHEMBL2970922 0.89 AGTR1 (0.41) LTB4R2AGTR1AGTR2
SCHEMBL2977239 0.88 LTB4R2 (0.44) LTB4R2RENHDAC1HDAC6HDAC3
SCHEMBL841090 0.87 AGTR1 (0.46) LTB4R2AGTR1AGTR2MC3RMC4R
SCHEMBL840462 0.86 LTB4R2 (0.44) LTB4R2AGTR1AGTR2MC3RMC4R
SCHEMBL2969141 0.85 AGTR1 (0.54) LTB4R2AGTR1AGTR2
SCHEMBL2964382 0.85 ROCK1 (0.38) LTB4R2HDAC1HDAC6AGTR1LPAR1
SCHEMBL2976115 0.85 LTB4R2 (0.45) LTB4R2RENAGTR1AGTR2LPAR1
SCHEMBL841406 0.85 AGTR1 (0.39) LTB4R2AGTR1AGTR2LPAR1MC3R
SCHEMBL841105 0.84 AGTR1 (0.41) LTB4R2AGTR1AGTR2MLNRMC3R
SCHEMBL2963166 0.84 ROCK1 (0.46) HDAC1HDAC6HDAC3HDAC4HDAC7

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

“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.