SCHEMBL489309

SCHEMBL489309

O=C(CCCCCNCc1ccc(-c2ccccc2C(=O)O)cc1)CNC(=O)C(CS)Cc1ccccc1

nearest known ligand 0.53

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
MME P08473 10/20 0.50
AGTR1 P30556 6/20 0.50
ACE P12821 3/20 0.48
ALDH1A1 P00352 2/20 0.48
HPGD P15428 1/20 0.48
MAPK1 P28482 1/20 0.48
HSD17B10 Q99714 1/20 0.48
MEN1 O00255 1/20 0.48
MAPT P10636 1/20 0.48
ECE1 P42892 1/20 0.48
BLM P54132 1/20 0.48
NPEPPS P55786 1/20 0.48
KMT2A Q03164 1/20 0.48
LTB4R2 Q9NPC1 1/20 0.45
HDAC3 O15379 1/20 0.41
HDAC1 Q13547 1/20 0.41
HDAC2 Q92769 1/20 0.41
HDAC8 Q9BY41 1/20 0.41
NCOR2 Q9Y618 1/20 0.41

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
SCHEMBL489427 0.89 LTB4R2 (0.46) MMEAGTR1ACELTB4R2HDAC3
SCHEMBL489509 0.85 MME (0.51) MMEAGTR1LTB4R2HDAC3HDAC1
SCHEMBL489540 0.81 LTB4R2 (0.48) MMEAGTR1ACELTB4R2HDAC3
SCHEMBL489278 0.80 MMP8 (0.46) MMEAGTR1LTB4R2HDAC3HDAC1
SCHEMBL841320 0.77 AGTR1 (0.54) MMEAGTR1LTB4R2
SCHEMBL489307 0.76 MME (0.56) MMEAGTR1ACEALDH1A1HPGD
SCHEMBL2963579 0.76 MME (0.57) MMEAGTR1ACELTB4R2
SCHEMBL489305 0.73 LTB4R2 (0.61) MMEAGTR1LTB4R2
SCHEMBL2963575 0.73 LTB4R2 (0.66) MMEAGTR1LTB4R2
SCHEMBL4429524 0.72 LTB4R2 (0.55) MMEAGTR1LTB4R2

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 1/4885ACE 6/4885
US-20110021585-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, REN, AGTR2 MME 5/4885AGTR1 1/4885ACE 6/4885
US-20120088919-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, REN, AGTR2 MME 5/4885AGTR1 1/4885ACE 6/4885

“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.