SCHEMBL650963

SCHEMBL650963

CCCc1cc(C(=O)N[C@@H](CC(=O)O)Cc2ccccc2Br)nn1Cc1ccc(-c2ccccc2-c2nnn[nH]2)nc1

nearest known ligand 0.34

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
AGTR1 P30556 4/20 0.34
AGTR2 P50052 4/20 0.34
MMEL1 Q495T6 2/20 0.32
HDAC3 O15379 1/20 0.32
HDAC4 P56524 1/20 0.32
HDAC1 Q13547 1/20 0.32
HDAC7 Q8WUI4 1/20 0.32
HDAC2 Q92769 1/20 0.32
HDAC10 Q969S8 1/20 0.32
HDAC11 Q96DB2 1/20 0.32
HDAC8 Q9BY41 1/20 0.32
HDAC6 Q9UBN7 1/20 0.32
HDAC9 Q9UKV0 1/20 0.32
HDAC5 Q9UQL6 1/20 0.32
NCOR2 Q9Y618 1/20 0.32
MME P08473 3/20 0.32
PTGER1 P34995 1/20 0.31
CTSA P10619 1/20 0.31

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
SCHEMBL650964 1.00 AGTR1 (0.34) AGTR1AGTR2MMEL1HDAC3HDAC4
SCHEMBL653055 0.92 MME (0.38) AGTR1AGTR2MMEL1HDAC3HDAC4
SCHEMBL653056 0.92 MME (0.38) AGTR1AGTR2MMEL1HDAC3HDAC4
SCHEMBL654723 0.92 CTSA (0.37) AGTR1AGTR2MMEL1HDAC3HDAC4
SCHEMBL654722 0.92 CTSA (0.37) AGTR1AGTR2MMEL1HDAC3HDAC4
SCHEMBL656769 0.92 CTSA (0.38) AGTR1AGTR2MMEL1MMECTSA
SCHEMBL656768 0.92 CTSA (0.38) AGTR1AGTR2MMEL1MMECTSA
SCHEMBL994633 0.91 HDAC3 (0.36) MMEL1HDAC3HDAC4HDAC1HDAC7
SCHEMBL994635 0.91 HDAC3 (0.36) MMEL1HDAC3HDAC4HDAC1HDAC7
SCHEMBL652727 0.91 MME (0.33) AGTR1AGTR2MMEL1HDAC3HDAC4

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 7 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-7956054-B2 Dual-acting pyrazole antihypertensive agents THERAVANCE, INC. (US) 2011-06-07 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 AGTR1 1/4885AGTR2 2/4885MMEL1 635/4885
US-20110009409-A1 DUAL-ACTING PYRAZOLE ANTIHYPERTENSIVE AGENTS AGTR1, AGTR2, REN AGTR1 1/4885AGTR2 2/4885MMEL1 635/4885
US-20110275634-A1 DUAL-ACTING PYRAZOLE ANTIHYPERTENSIVE AGENTS AGTR1, REN, AGTR2 AGTR1 1/4885AGTR2 3/4885MMEL1 695/4885

“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.