SCHEMBL839523

SCHEMBL839523

CC(C)(C)OC(=O)NCCNCc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1

nearest known ligand 0.51

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
CD274 Q9NZQ7 6/20 0.51
PDCD1 Q15116 5/20 0.51
AGTR1 P30556 2/20 0.43
AGTR2 P50052 2/20 0.43
AKT1 P31749 2/20 0.41
AGT P01019 2/20 0.40
VSIR Q9H7M9 1/20 0.39
MALT1 Q9UDY8 1/20 0.38
NAMPT P43490 2/20 0.38
HDAC1 Q13547 1/20 0.37
BCHE P06276 1/20 0.37
BRD4 O60885 1/20 0.36

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
SCHEMBL9421635 0.88 AGTR1 (0.44) CD274PDCD1AGTR1AGTR2AKT1
SCHEMBL4554761 0.86 AGTR1 (0.44) CD274PDCD1AGTR1AGTR2AGT
SCHEMBL840238 0.85 CD274 (0.48) CD274PDCD1AGTR1AGTR2AKT1
SCHEMBL4566052 0.85 AGTR1 (0.40) CD274PDCD1AGTR1AGTR2AKT1
SCHEMBL4566051 0.84 AGTR1 (0.40) CD274PDCD1AGTR1AGTR2AKT1
SCHEMBL839254 0.84 CD274 (0.47) CD274PDCD1AGTR1AGTR2AGT
SCHEMBL8532808 0.82 AGTR1 (0.51) CD274PDCD1AGTR1AGTR2AKT1
SCHEMBL840240 0.81 AGTR1 (0.43) CD274PDCD1AGTR1AGTR2AKT1
SCHEMBL841431 0.81 AGTR1 (0.38) CD274PDCD1AGTR1AGTR2AKT1
SCHEMBL9093218 0.80 AGTR1 (0.48) CD274PDCD1AGTR1AGTR2AKT1

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 CD274 4705/4885PDCD1 4782/4885AGTR1 1/4885
US-20150011597-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, REN, AGTR2 CD274 4705/4885PDCD1 4782/4885AGTR1 1/4885
US-20140046075-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, REN, AGTR2 CD274 4705/4885PDCD1 4782/4885AGTR1 1/4885
US-20080188533-A1 2-Mercaptomethyl-4-methylpentanoic Acid (2-Butyryl-[2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl]aminoethyl)amide MME, AGTR1, AGTR2 CD274 4171/4885PDCD1 4767/4885AGTR1 2/4885
US-20120129900-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, REN, AGTR2 CD274 4705/4885PDCD1 4782/4885AGTR1 1/4885

“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.