SCHEMBL651394

SCHEMBL651394

CCCc1cc(C(=O)OCC)nn1Cc1ccc(Br)cc1

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP19A1 P11511 3/20 0.46
MEN1 O00255 2/20 0.46
KMT2A Q03164 2/20 0.46
PTGER1 P34995 1/20 0.44
HDAC3 O15379 1/20 0.43
HDAC4 P56524 1/20 0.43
HDAC1 Q13547 1/20 0.43
HDAC7 Q8WUI4 1/20 0.43
HDAC2 Q92769 1/20 0.43
HDAC10 Q969S8 1/20 0.43
HDAC11 Q96DB2 1/20 0.43
HDAC8 Q9BY41 1/20 0.43
HDAC6 Q9UBN7 1/20 0.43
HDAC9 Q9UKV0 1/20 0.43
HDAC5 Q9UQL6 1/20 0.43
NCOR2 Q9Y618 1/20 0.43
L3MBTL1 Q9Y468 1/20 0.43
SMN1; SMN2 Q16637 3/20 0.42
POLB P06746 1/20 0.42
GABRA2 P47869 1/20 0.41

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
SCHEMBL652019 0.86 PTGER1 (0.39) CYP19A1MEN1KMT2APTGER1HDAC3
SCHEMBL29699814 0.85 MEN1 (0.61) CYP19A1MEN1KMT2APTGER1L3MBTL1
SCHEMBL1074894 0.84 CYP19A1 (0.43) CYP19A1SMN1; SMN2TDP1
SCHEMBL1256757 0.83 HDAC3 (0.42) KMT2AHDAC3HDAC4HDAC1HDAC7
SCHEMBL3102301 0.80 LMNA (0.52) CYP19A1MEN1KMT2ASMN1; SMN2POLB
SCHEMBL9427527 0.80 AGTR1 (0.49) HDAC3HDAC4HDAC1HDAC7HDAC2
SCHEMBL653730 0.80 SMN1; SMN2 (0.54) CYP19A1MEN1KMT2AHDAC3HDAC4
SCHEMBL9367027 0.78 PPARG (0.52) SMN1; SMN2POLBMAPTTDP1
SCHEMBL652522 0.78 F10 (0.43) SMN1; SMN2POLBTDP1
SCHEMBL16347172 0.77 CYP19A1 (0.54) CYP19A1MEN1KMT2APTGER1L3MBTL1

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 11 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
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 (4 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 CYP19A1 3126/4885MEN1 2880/4885KMT2A 1937/4885
US-20110009409-A1 DUAL-ACTING PYRAZOLE ANTIHYPERTENSIVE AGENTS AGTR1, AGTR2, REN CYP19A1 3126/4885MEN1 2880/4885KMT2A 1937/4885
US-20130245041-A1 DUAL-ACTING PYRAZOLE ANTIHYPERTENSIVE AGENTS AGTR1, AGTR2, REN CYP19A1 3126/4885MEN1 2880/4885KMT2A 1937/4885
US-20110275634-A1 DUAL-ACTING PYRAZOLE ANTIHYPERTENSIVE AGENTS AGTR1, REN, AGTR2 CYP19A1 3028/4885MEN1 2995/4885KMT2A 2015/4885

“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.