SCHEMBL4445755

SCHEMBL4445755

NCCCCNC(=O)[C@H](S)Cc1ccccc1

nearest known ligand 0.61

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CHRNA1 P02708 3/20 0.55
CHRNG P07510 3/20 0.55
CHRNB1 P11230 3/20 0.55
CHRND Q07001 3/20 0.55
MME P08473 1/20 0.52
MMP2 P08253 2/20 0.51
TLR2 O60603 1/20 0.51
CHRNB2 P17787 1/20 0.51
CHRNB4 P30926 1/20 0.51
CHRNA3 P32297 1/20 0.51
CHRNA4 P43681 1/20 0.51
GRIA1 P42261 1/20 0.49
LAP3 P28838 1/20 0.48

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
SCHEMBL4445753 0.85 MME (0.52) MMELAP3
SCHEMBL3623644 0.83 MME (0.68) MME
SCHEMBL24572013 0.82 MMP2 (0.61) CHRNA1CHRNGCHRNB1CHRNDMMP2
SCHEMBL23933822 0.78 GRIA1 (0.69) CHRNA1CHRNGCHRNB1CHRNDCHRNB2
SCHEMBL23933818 0.78 GRIA1 (0.69) CHRNA1CHRNGCHRNB1CHRNDCHRNB2
SCHEMBL11805463 0.78 ACE (0.69) MME
SCHEMBL7098130 0.77 MME (0.53) MMETLR2CHRNB2CHRNB4CHRNA3
SCHEMBL7098126 0.77 MME (0.53) MMETLR2CHRNB2CHRNB4CHRNA3
SCHEMBL18375234 0.76 ALPI (0.59)
SCHEMBL11254327 0.76 ALPI (0.59)

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 20 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9273008-B2 Dual-acting imidazole antihypertensive agents THERAVANCE BIOPHARMA R&D IP, LLC (US) 2016-03-01 US disclosed
US-9150514-B2 Dual-acting antihypertensive agents THERAVANCE BIOPHARMA R&D IP, LLC (US) 2015-10-06 US disclosed
US-20150191435-A1 DUAL-ACTING IMIDAZOLE ANTIHYPERTENSIVE AGENTS THERAVANCE BIOPHARMA R&D IP, LLC (US) 2015-07-09 US disclosed
US-9012485-B2 Dual-acting imidazole antihypertensive agents THERAVANCE BIOPHARMA R&D IP, LLC (US) 2015-04-21 US disclosed
US-20150065543-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS THERAVANCE BIOPHARMA R&D IP, LLC (US) 2015-03-05 US disclosed
EP-2146963-B1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS THERAVANCE BIOPHARMA R & D IP LLC (US) 2014-12-17 EP disclosed
US-8895755-B2 Intermediates for preparing dual-acting benzyl triazole antihypertensive agents having angiotensin II type I receptor antagonist activity and neprilysin-inhibition activity THERAVANCE BIOPHARMA R&D IP, LLC (US) 2014-11-25 US disclosed
US-20140303222-A1 DUAL-ACTING IMIDAZOLE ANTIHYPERTENSIVE AGENTS THERAVANCE BIOPHARMA R&D IP, LLC (US) 2014-10-09 US disclosed
US-8664254-B2 Dual-acting imidazole antihypertensive agents THERAVANCE, INC. (US) 2014-03-04 US disclosed
US-20140024835-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS THERAVANCE, INC. (US) 2014-01-23 US disclosed
US-8569351-B2 Dual-acting benzyl triazole antihypertensive agents having angiotensin II type receptor antagonist activity and neprilysin-inhibition activity THERAVANCE, INC. (US) 2013-10-29 US disclosed
US-20130245087-A1 DUAL-ACTING IMIDAZOLE ANTIHYPERTENSIVE AGENTS THERAVANCE BIOPHARMA R&D IP, LLC 2013-09-19 US disclosed
US-20130096162-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS THERAVANCE BIOPHARMA R&D IP, LLC 2013-04-18 US disclosed
US-8349875-B2 Dual-acting antihypertensive agents THERAVANCE, INC. (US) 2013-01-08 US disclosed
US-8344013-B2 Dual-acting imidazole antihypertensive agents THERAVANCE, INC. (US) 2013-01-01 US disclosed
US-20120264752-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS THERAVANCE, INC. (US) 2012-10-18 US disclosed
US-8236846-B2 Dual-acting antihypertensive agents THERAVANCE, INC. (US) 2012-08-07 US disclosed
US-20120165381-A1 DUAL-ACTING IMIDAZOLE ANTIHYPERTENSIVE AGENTS THERAVANCE, INC. (US) 2012-06-28 US disclosed
US-20090023228-A1 Dual-acting Imidazole antihypertensive agents THERAVANCE, INC. 2009-01-22 US disclosed
US-20080269305-A1 R)-N-{2-Butyl-3-[2'-(2H-tetrazol-5-yl)biphenyl-4-ylmethyl]-3H-imidazol-4-ylmethyl}-2-(2-hydroxycarbamoyl-3-phenyl-propionylamino)succinamic Acid; AT1 receptor antagonist and neprilysin (NEP) enzyme inhibition activity; hypertension, heart failure THERAVANCE, INC. 2008-10-30 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 (10 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-20080269305-A1 R)-N-{2-Butyl-3-[2'-(2H-tetrazol-5-yl)biphenyl-4-ylmethyl]-3H-imidazol-4-ylmethyl}-2-(2-hydroxycarbamoyl-3-phenyl-propionylamino)succinamic Acid; AT1 receptor antagonist and neprilysin (NEP) enzyme inhibition activity; hypertension, heart failure AGTR2, REN, AGTR1 CHRNA1 315/4885CHRNG 147/4885CHRNB1 320/4885
US-20150191435-A1 DUAL-ACTING IMIDAZOLE ANTIHYPERTENSIVE AGENTS AGTR1, AGTR2, REN CHRNA1 318/4885CHRNG 846/4885CHRNB1 317/4885
US-20130096162-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, AGTR2, REN CHRNA1 318/4885CHRNG 548/4885CHRNB1 267/4885
US-20130245087-A1 DUAL-ACTING IMIDAZOLE ANTIHYPERTENSIVE AGENTS AGTR1, AGTR2, REN CHRNA1 318/4885CHRNG 846/4885CHRNB1 317/4885
US-20140303222-A1 DUAL-ACTING IMIDAZOLE ANTIHYPERTENSIVE AGENTS AGTR1, AGTR2, REN CHRNA1 318/4885CHRNG 846/4885CHRNB1 317/4885
US-20150065543-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, AGTR2, REN CHRNA1 318/4885CHRNG 548/4885CHRNB1 267/4885
US-20090023228-A1 Dual-acting Imidazole antihypertensive agents AGTR1, AGTR2, REN CHRNA1 320/4885CHRNG 837/4885CHRNB1 328/4885
US-20120165381-A1 DUAL-ACTING IMIDAZOLE ANTIHYPERTENSIVE AGENTS AGTR1, AGTR2, REN CHRNA1 318/4885CHRNG 846/4885CHRNB1 317/4885
US-20120264752-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, AGTR2, REN CHRNA1 318/4885CHRNG 548/4885CHRNB1 267/4885
US-20140024835-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, AGTR2, REN CHRNA1 318/4885CHRNG 548/4885CHRNB1 267/4885

“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.