SCHEMBL489530

SCHEMBL489530

CCCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C(C)CS

nearest known ligand 0.36

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
MME P08473 5/20 0.36
AGTR1 P30556 8/20 0.35
AGTR2 P50052 2/20 0.35
ACE P12821 2/20 0.35
CPA1 P15085 1/20 0.35
ACE2 Q9BYF1 1/20 0.35
AVPR1A P37288 2/20 0.34
LTB4R2 Q9NPC1 2/20 0.34
MC4R P32245 1/20 0.34
MC5R P33032 1/20 0.34
MC3R P41968 1/20 0.34
ABCB11 O95342 1/20 0.33
GP6 Q9HCN6 1/20 0.33

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
SCHEMBL489567 0.94 MME (0.40) MMEAGTR1AGTR2ACECPA1
SCHEMBL489717 0.92 MMP1 (0.39) MMEAGTR1ACE
SCHEMBL3695208 0.90 AGTR1 (0.39) AGTR1AGTR2ACELTB4R2ABCB11
SCHEMBL1282992 0.90 AGTR1 (0.39) AGTR1AGTR2ACELTB4R2ABCB11
SCHEMBL1282994 0.90 AGTR1 (0.39) AGTR1AGTR2ACELTB4R2ABCB11
SCHEMBL1282882 0.89 MME (0.41) MMEAGTR1AVPR1AMC4RMC5R
SCHEMBL488998 0.88 CCKBR (0.41) AGTR1AGTR2ACE
SCHEMBL488999 0.88 CCKBR (0.41) AGTR1AGTR2ACE
SCHEMBL489777 0.87 MMP8 (0.39) AGTR1AGTR2ACEAVPR1A
SCHEMBL489411 0.84 AGTR1 (0.39) MMEAGTR1AGTR2LTB4R2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8236839-B2 Dual-acting antihypertensive agents THERAVANCE, INC. (US) 2012-08-07 US disclosed
US-20120088919-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS THERAVANCE, INC. (US) 2012-04-12 US disclosed
US-8106082-B2 Dual-acting antihypertensive agents THERAVANCE, INC. (US) 2012-01-31 US disclosed
US-20110021585-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS THERAVANCE, INC. (US) 2011-01-27 US disclosed
US-7834041-B2 Dual-acting antihypertensive agents THERAVANCE, INC. (US) 2010-11-16 US disclosed
US-20090093417-A1 Dual-acting antihypertensive agents THERAVANCE, INC. 2009-04-09 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 (3 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-20090093417-A1 Dual-acting antihypertensive agents AGTR1, REN, AGTR2 MME 5/4885AGTR1 1/4885AGTR2 3/4885
US-20110021585-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, REN, AGTR2 MME 5/4885AGTR1 1/4885AGTR2 3/4885
US-20120088919-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, REN, AGTR2 MME 5/4885AGTR1 1/4885AGTR2 3/4885

“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.