SCHEMBL1974945

SCHEMBL1974945

CCOC(=O)C#Cc1ccc(Cl)c(Cl)c1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PYGL P06737 1/20 0.52
SMN1; SMN2 Q16637 3/20 0.46
TSHR P16473 2/20 0.46
MAPT P10636 3/20 0.43
HTT P42858 2/20 0.43
MAPK1 P28482 1/20 0.43
ALDH1A1 P00352 4/20 0.40
HPGD P15428 1/20 0.40
KMT2A Q03164 1/20 0.40
NOTUM Q6P988 1/20 0.39
CYP4F2 P78329 1/20 0.39
CYP4A11 Q02928 1/20 0.39
KDM4E B2RXH2 2/20 0.39
OPRM1 P35372 1/20 0.39
CYP1A2 P05177 1/20 0.38
SLC6A2 P23975 2/20 0.38
SLC6A4 P31645 2/20 0.38
SLC6A3 Q01959 2/20 0.38
AGTR1 P30556 1/20 0.38
CYP3A4 P08684 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
SCHEMBL1986446 0.87 TSHR (0.41) PYGLSMN1; SMN2TSHRMAPTHTT
SCHEMBL1988615 0.87 PYGL (0.40) PYGLSMN1; SMN2TSHRMAPTHTT
SCHEMBL1977638 0.82 POLB (0.44) SMN1; SMN2TSHRMAPTHTTMAPK1
SCHEMBL854291 0.80 GRM5 (0.54) MAPTALDH1A1CYP1A2CYP3A4GAA
SCHEMBL853694 0.79 CNR2 (0.39) SMN1; SMN2TSHRMAPK1CYP1A2CYP3A4
SCHEMBL28747451 0.78 VCP (0.46) SMN1; SMN2MAPTHTTALDH1A1HPGD
SCHEMBL1987662 0.78 FFAR1 (0.41) TSHRHTTALDH1A1HPGDCYP3A4
SCHEMBL20269777 0.78 DGAT1 (0.50) MAPTHTTALDH1A1HPGDKMT2A
SCHEMBL23484631 0.77 TSHR (0.46) SMN1; SMN2TSHRMAPTHTTMAPK1
SCHEMBL852441 0.77 GAA (0.46) SMN1; SMN2MAPTALDH1A1HPGDKMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9346786-B2 Pyrrolidine compounds HOFFMANN-LA ROCHE INC. (US) 2016-05-24 US disclosed
US-9226916-B2 Pyrrolidine derivatives HOFFMANN-LA ROCHE INC. (US) 2016-01-05 US disclosed
EP-2513084-B1 PYRROLIDINE DERIVATIVES AS NK-3 RECEPTOR ANTAGONISTS HOFFMANN LA ROCHE (CH) 2015-07-22 EP disclosed
CN-102656157-B Pyrrolidine derivatives as NK-3 receptor antagonists HOFFMANN LA ROCHE 2015-04-29 CN disclosed
EP-2513052-B1 PYRROLIDINE DERIVATIVES HOFFMANN LA ROCHE (CH) 2014-06-04 EP disclosed
US-20130203728-A1 PYRROLIDINE COMPOUNDS HOFFMANN-LA ROCHE INC. (US) 2013-08-08 US disclosed
US-20130184249-A1 PYRROLIDINE DERIVATIVES HOFFMANN-LA ROCHE INC. (US) 2013-07-18 US disclosed
US-8344161-B2 Process for the preparation of pyrollidine-3-carboxylic acids HOFFMANN-LA ROCHE INC. (US) 2013-01-01 US disclosed
EP-2513052-A1 PYRROLIDINE DERIVATIVES F. Hoffmann-La Roche AG (CH) 2012-10-24 EP disclosed
EP-2513084-A1 PYRROLIDINE DERIVATIVES AS NK - 3 RECEPTOR ANTAGONISTS F. Hoffmann-La Roche AG (CH) 2012-10-24 EP disclosed
EP-2379500-A1 PROCESS FOR THE PREPARATION OF PYROLLIDINE-3-CARBOXYLIC ACIDS F. Hoffmann-La Roche AG (CH) 2011-10-26 EP disclosed
WO-2011085886-A1 PYRROLIDINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2011-07-21 WO disclosed
US-20110152233-A1 PYRROLIDINE COMPOUNDS F. HOFFMANN-LA ROCHE AG (CH) 2011-06-23 US disclosed
WO-2011073160-A1 PYRROLIDINE DERIVATIVES AS NK - 3 RECEPTOR ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2011-06-23 WO disclosed
US-20110144081-A1 PYRROLIDINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2011-06-16 US disclosed
WO-2010069793-A1 PROCESS FOR THE PREPARATION OF PYROLLIDINE-3-CARBOXYLIC ACIDS F. HOFFMANN-LA ROCHE AG (CH) 2010-06-24 WO disclosed
US-20100152462-A1 PROCESS FOR THE PREPARATION OF PYROLLIDINE-3-CARBOXYLIC ACIDS HOFFMANN-LA ROCHE, INC. 2010-06-17 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 (5 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-20110144081-A1 PYRROLIDINE DERIVATIVES TACR1, OPRL1, SLC6A3 PYGL 4159/4885SMN1; SMN2 1784/4885TSHR 587/4885
US-20130203728-A1 PYRROLIDINE COMPOUNDS SLC6A3, OPRL1, OPRK1 PYGL 3759/4885SMN1; SMN2 1266/4885TSHR 671/4885
US-20100152462-A1 PROCESS FOR THE PREPARATION OF PYROLLIDINE-3-CARBOXYLIC ACIDS PYCR1, PYGB, PCCA PYGL 52/4885SMN1; SMN2 851/4885TSHR 1964/4885
US-20110152233-A1 PYRROLIDINE COMPOUNDS SLC6A3, OPRL1, OPRK1 PYGL 3759/4885SMN1; SMN2 1266/4885TSHR 671/4885
US-20130184249-A1 PYRROLIDINE DERIVATIVES TACR1, OPRL1, SLC6A3 PYGL 4159/4885SMN1; SMN2 1784/4885TSHR 587/4885

“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.