SCHEMBL3778600

SCHEMBL3778600

CCOc1cc(C(=O)O)nn1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1F

nearest known ligand 0.38

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
PTGER1 P34995 4/20 0.38
AGTR1 P30556 3/20 0.37
MME P08473 3/20 0.37
AGTR2 P50052 2/20 0.37
ECE1 P42892 1/20 0.36
P2RY14 Q15391 1/20 0.36
BDKRB1 P46663 2/20 0.36
BCL2 P10415 1/20 0.36
MDM2 Q00987 1/20 0.36
MCL1 Q07820 1/20 0.36
LTB4R2 Q9NPC1 1/20 0.35
PTGDR2 Q9Y5Y4 5/20 0.35
CYP3A4 P08684 1/20 0.34
CTSA P10619 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
SCHEMBL3770387 0.87 MARS1 (0.41) AGTR1AGTR2BCL2MDM2MCL1
SCHEMBL3702552 0.85 AGTR1 (0.40) PTGER1AGTR1AGTR2P2RY14BDKRB1
SCHEMBL655667 0.85 MME (0.43) MMECYP3A4CTSA
SCHEMBL652659 0.85 MME (0.43) AGTR1MMEAGTR2ECE1BDKRB1
SCHEMBL655668 0.85 MME (0.43) MMECYP3A4CTSA
SCHEMBL652502 0.84 MME (0.43) PTGER1AGTR1MMEAGTR2ECE1
SCHEMBL652695 0.84 MME (0.43) AGTR1MMEAGTR2ECE1BDKRB1
SCHEMBL1927723 0.77 AGTR1 (0.42) AGTR1AGTR2
SCHEMBL16796466 0.77 P2RY14 (0.54) PTGER1P2RY14BCL2MDM2MCL1
SCHEMBL976879 0.76 AGTR1 (0.36) AGTR1MMEAGTR2ECE1BDKRB1

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-8822522-B2 Dual-acting pyrazole antihypertensive agents THERAVANCE BIOPHARMA R&D IP, LLC (US) 2014-09-02 US disclosed
US-20130245041-A1 DUAL-ACTING PYRAZOLE ANTIHYPERTENSIVE AGENTS THERAVANCE BIOPHARMA R&D IP, LLC 2013-09-19 US 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
EP-2451782-A1 DUAL-ACTING PYRAZOLE ANTIHYPERTENSIVE AGENTS Theravance, Inc. (US) 2012-05-16 EP 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-20120259113-A1 DUAL-ACTING PYRAZOLE ANTIHYPERTENSIVE AGENTS AGTR1, AGTR2, REN PTGER1 175/4885AGTR1 1/4885MME 10/4885
US-20130245041-A1 DUAL-ACTING PYRAZOLE ANTIHYPERTENSIVE AGENTS AGTR1, AGTR2, REN PTGER1 175/4885AGTR1 1/4885MME 10/4885

“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.