SCHEMBL652695

SCHEMBL652695

CCOc1cc(C(=O)N[C@@H](CS)CC(C)C)nn1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1F

nearest known ligand 0.43

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
MME P08473 10/20 0.43
AGTR1 P30556 5/20 0.43
ECE1 P42892 1/20 0.38
AGTR2 P50052 1/20 0.38
CYP3A4 P08684 1/20 0.35
CTSA P10619 1/20 0.35
BDKRB1 P46663 9/20 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
SCHEMBL652659 0.91 MME (0.43) MMEAGTR1ECE1AGTR2CYP3A4
SCHEMBL652968 0.89 MME (0.39) MMEAGTR1
SCHEMBL651065 0.88 AGTR1 (0.39) MMEAGTR1ECE1AGTR2BDKRB1
SCHEMBL655667 0.86 MME (0.43) MMECYP3A4CTSA
SCHEMBL655668 0.86 MME (0.43) MMECYP3A4CTSA
SCHEMBL3778600 0.84 PTGER1 (0.38) MMEAGTR1ECE1AGTR2CYP3A4
SCHEMBL652502 0.82 MME (0.43) MMEAGTR1ECE1AGTR2CYP3A4
SCHEMBL652981 0.81 MME (0.42) MME
SCHEMBL653979 0.80 MME (0.42) MMEAGTR1AGTR2
SCHEMBL651939 0.77 MME (0.48) MMEAGTR1ECE1AGTR2CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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-7956054-B2 Dual-acting pyrazole antihypertensive agents THERAVANCE, INC. (US) 2011-06-07 US disclosed
WO-2011005674-A1 DUAL-ACTING PYRAZOLE ANTIHYPERTENSIVE AGENTS THERAVANCE, INC. (US) 2011-01-13 WO 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 (2 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-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.