SCHEMBL489540

SCHEMBL489540

CCC(C)C(S)C(=O)NCC(=O)CCCCCNCc1ccc(-c2ccccc2C(=O)O)cc1

nearest known ligand 0.48

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
LTB4R2 Q9NPC1 5/20 0.48
MME P08473 14/20 0.42
AGTR1 P30556 9/20 0.42
ACE P12821 6/20 0.42
CPA1 P15085 6/20 0.42
ACE2 Q9BYF1 6/20 0.42
HDAC3 O15379 1/20 0.38
HDAC1 Q13547 1/20 0.38
HDAC2 Q92769 1/20 0.38
HDAC8 Q9BY41 1/20 0.38
NCOR2 Q9Y618 1/20 0.38

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
SCHEMBL489509 0.85 MME (0.51) LTB4R2MMEAGTR1HDAC3HDAC1
SCHEMBL489427 0.84 LTB4R2 (0.46) LTB4R2MMEAGTR1ACECPA1
SCHEMBL489278 0.82 MMP8 (0.46) LTB4R2MMEAGTR1HDAC3HDAC1
SCHEMBL489309 0.81 MME (0.50) LTB4R2MMEAGTR1ACEHDAC3
SCHEMBL489537 0.78 LTB4R2 (0.50) LTB4R2MMEAGTR1ACECPA1
SCHEMBL489535 0.74 LTB4R2 (0.59) LTB4R2AGTR1
SCHEMBL1256410 0.69 AGTR1 (0.63) MMEAGTR1
SCHEMBL1256439 0.69 MME (0.83) MMEAGTR1
SCHEMBL489834 0.68 MMP8 (0.53) LTB4R2MMEAGTR1HDAC3HDAC1
SCHEMBL489727 0.66 MMP8 (0.48) HDAC3HDAC1HDAC2HDAC8NCOR2

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 8 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
EP-2200975-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS Theravance, Inc. (US) 2010-06-30 EP disclosed
US-20090093417-A1 Dual-acting antihypertensive agents THERAVANCE, INC. 2009-04-09 US disclosed
WO-2009035543-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS THERAVANCE, INC. (US) 2009-03-19 WO 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 LTB4R2 816/4885MME 5/4885AGTR1 1/4885
US-20110021585-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, REN, AGTR2 LTB4R2 816/4885MME 5/4885AGTR1 1/4885
US-20120088919-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, REN, AGTR2 LTB4R2 816/4885MME 5/4885AGTR1 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.