Sugi Predict

Sugi Predict / Compounds / SCHEMBL651939

SCHEMBL651939

SCHEMBL651939

CCOc1cc(C(=O)N[C@@H](CS)Cc2ccccc2)nn1Cc1ccc(-c2ccccc2C(=O)O)cc1F

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ MME P08473 15/20 0.48
▸ AGTR1 P30556 4/20 0.48
▸ ECE1 P42892 1/20 0.45
▸ AGTR2 P50052 1/20 0.45
▸ LTB4R2 Q9NPC1 1/20 0.40
▸ CYP3A4 P08684 1/20 0.39
▸ CTSA P10619 1/20 0.39
▸ DHODH Q02127 1/20 0.39
▸ ROCK2 O75116 1/20 0.38
▸ RPS6KA5 O75582 1/20 0.38
▸ RPS6KA4 O75676 1/20 0.38
▸ PRKACA P17612 1/20 0.38
▸ MAPK1 P28482 1/20 0.38
▸ GSK3B P49841 1/20 0.38
▸ PRKX P51817 1/20 0.38
▸ LIMK1 P53667 1/20 0.38
▸ ROCK1 Q13464 1/20 0.38
▸ PRKG1 Q13976 1/20 0.38
▸ CLK4 Q9HAZ1 1/20 0.38
▸ CTRB1 P17538 1/20 0.37

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
SCHEMBL651920 0.88 MME (0.48) MMEAGTR1ECE1AGTR2LTB4R2
SCHEMBL994169 0.87 MME (0.43) MMEAGTR1AGTR2
SCHEMBL652659 0.87 MME (0.43) MMEAGTR1ECE1AGTR2CYP3A4
SCHEMBL655018 0.87 MME (0.47) MMEAGTR1AGTR2LTB4R2
SCHEMBL15253764 0.84 MME (0.43) MMEECE1CYP3A4CTSACTRB1
SCHEMBL651015 0.80 MME (0.43) MMEAGTR1AGTR2CYP3A4CTSA
SCHEMBL655668 0.80 MME (0.43) MMECYP3A4CTSA
SCHEMBL651016 0.80 MME (0.43) MMEAGTR1AGTR2CYP3A4CTSA
SCHEMBL655667 0.80 MME (0.43) MMECYP3A4CTSA
SCHEMBL1256704 0.79 AGTR1 (0.52) MMEAGTR1ECE1AGTR2LTB4R2

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
EP-2451782-B1 DUAL-ACTING PYRAZOLE ANTIHYPERTENSIVE AGENTS THERAVANCE BIOPHARMA R&D IP LLC (US) 2016-11-09 — — EP disclosed
US-8350027-B2 Dual-acting pyrazole antihypertensive agents THERAVANCE, INC. (US) 2013-01-08 — — US disclosed
US-20120259113-A1 DUAL-ACTING PYRAZOLE ANTIHYPERTENSIVE AGENTS THERAVANCE, INC. (US) 2012-10-11 — — US disclosed
US-8119634-B2 Dual-acting pyrazole antihypertensive agents THERAVANCE, INC. (US) 2012-02-21 — — US disclosed
US-20110275634-A1 DUAL-ACTING PYRAZOLE ANTIHYPERTENSIVE AGENTS THERAVANCE, INC. (US) 2011-11-10 — — US disclosed
US-20110009409-A1 DUAL-ACTING PYRAZOLE ANTIHYPERTENSIVE AGENTS THERAVANCE BIOPHARMA R&D IP, LLC 2011-01-13 — — 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-20120259113-A1 DUAL-ACTING PYRAZOLE ANTIHYPERTENSIVE AGENTS AGTR1, AGTR2, REN MME 10/4885AGTR1 1/4885ECE1 15/4885
US-20110009409-A1 DUAL-ACTING PYRAZOLE ANTIHYPERTENSIVE AGENTS AGTR1, AGTR2, REN MME 10/4885AGTR1 1/4885ECE1 15/4885
US-20110275634-A1 DUAL-ACTING PYRAZOLE ANTIHYPERTENSIVE AGENTS AGTR1, REN, AGTR2 MME 13/4885AGTR1 1/4885ECE1 21/4885

“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.