Sugi Predict

Sugi Predict / Compounds / SCHEMBL489508

SCHEMBL489508

SCHEMBL489508

CCCCCN(Cc1ccc(NC(=O)c2c(C)cccc2C(=O)O)cc1)C(=O)CNC(=O)C(CS)C(C)C

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ LTB4R2 Q9NPC1 4/20 0.39
▸ CNR2 P34972 1/20 0.37
▸ HDAC6 Q9UBN7 6/20 0.37
▸ MME P08473 1/20 0.37
▸ AGTR1 P30556 1/20 0.37
▸ HDAC1 Q13547 5/20 0.36
▸ HDAC3 O15379 4/20 0.36
▸ HDAC2 Q92769 4/20 0.36
▸ HDAC4 P56524 2/20 0.36
▸ HDAC7 Q8WUI4 2/20 0.36
▸ HDAC8 Q9BY41 2/20 0.36
▸ HDAC9 Q9UKV0 2/20 0.36
▸ HDAC5 Q9UQL6 2/20 0.36
▸ HDAC10 Q969S8 1/20 0.36
▸ HDAC11 Q96DB2 1/20 0.36
▸ ITGB1 P05556 5/20 0.34
▸ ITGA4 P13612 5/20 0.34
▸ NCOR2 Q9Y618 1/20 0.34
▸ ITGA2 P17301 1/20 0.34
▸ ITGB7 P26010 1/20 0.34

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
SCHEMBL489510 0.94 CNR2 (0.37) LTB4R2CNR2HDAC6MMEAGTR1
SCHEMBL489354 0.91 MME (0.39) LTB4R2CNR2HDAC6MMEAGTR1
SCHEMBL489355 0.84 MME (0.38) LTB4R2CNR2HDAC6MMEAGTR1
SCHEMBL489504 0.82 LTB4R2 (0.59) LTB4R2MMEAGTR1
SCHEMBL489511 0.79 MME (0.38) MMEAGTR1ITGB1ITGA4ITGA2
SCHEMBL489513 0.76 SCN8A (0.38) HDAC6MMEAGTR1HDAC1HDAC3
SCHEMBL16088671 0.74 TRPV1 (0.56) ALDH1A1
SCHEMBL489305 0.71 LTB4R2 (0.61) LTB4R2MMEAGTR1
SCHEMBL489359 0.70 MME (0.41) MMEAGTR1ITGB1ITGA4ITGA2
SCHEMBL841539 0.69 HDAC1 (0.51) LTB4R2HDAC6HDAC1HDAC3HDAC2

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 LTB4R2 816/4885CNR2 483/4885HDAC6 1032/4885
US-20110021585-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, REN, AGTR2 LTB4R2 816/4885CNR2 483/4885HDAC6 1032/4885
US-20120088919-A1 DUAL-ACTING ANTIHYPERTENSIVE AGENTS AGTR1, REN, AGTR2 LTB4R2 816/4885CNR2 483/4885HDAC6 1032/4885

“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.