SCHEMBL3000431

SCHEMBL3000431

CCOC(=O)CCCOc1cc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)cc1S(=O)(=O)N1CCC(C)(C)c2ccccc21

nearest known ligand 0.34

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
PDK2 Q15119 2/20 0.34
P2RY12 Q9H244 3/20 0.32
RXRA P19793 1/20 0.32
RXRB P28702 1/20 0.32
RXRG P48443 1/20 0.32
ALDH1A1 P00352 1/20 0.31
MEN1 O00255 2/20 0.31
KMT2A Q03164 2/20 0.31
GAA P10253 1/20 0.31
NR1I2 O75469 1/20 0.31
RORC P51449 1/20 0.31
NR1H2 P55055 1/20 0.31
NR1H3 Q13133 1/20 0.31
TRPV4 Q9HBA0 1/20 0.31
FGFR4 P22455 1/20 0.30

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
SCHEMBL3000329 0.93 RXRA (0.31) RXRARXRBRXRGNR1I2RORC
SCHEMBL2994983 0.92 RXRA (0.38) PDK2RXRARXRBRXRGKMT2A
SCHEMBL3003270 0.90 RXRA (0.41) PDK2RXRARXRBRXRGNR1I2
SCHEMBL2992283 0.90 NR1I2 (0.33) RXRARXRBRXRGNR1I2RORC
SCHEMBL2999165 0.89 TRPV4 (0.31) TRPV4
SCHEMBL2995786 0.88 RXRA (0.34) RXRARXRBRXRGGAANR1I2
SCHEMBL2998462 0.86 TSHR (0.36) ALDH1A1MEN1KMT2AGAANR1I2
SCHEMBL2994807 0.86 RXRA (0.39) PDK2RXRARXRBRXRGKMT2A
SCHEMBL30993932 0.86 NR1I2 (0.31) NR1I2RORCNR1H2NR1H3
SCHEMBL2989446 0.85 EIF4EBP1 (0.31)

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-8507536-B2 Gonadotropin-releasing hormone receptor antagonists and methods relating thereto NEUROCRINE BIOSCIENCES, INC. (US) 2013-08-13 US disclosed
US-20130040975-A1 GONADOTROPIN-RELEASING HORMONE RECEPTOR ANTAGONISTS AND METHODS RELATING THERETO NEUROCRINE BIOSCIENCES, INC. (US) 2013-02-14 US disclosed
US-8263588-B2 Gonadotropin-releasing hormone receptor antagonists and methods relating thereto NEUROCRINE BIOSCIENCES, INC. (US) 2012-09-11 US disclosed
US-20100184741-A1 GONADOTROPIN-RELEASING HORMONE RECEPTOR ANTAGONISTS AND METHODS RELATING THERETO NEUROCRINE BIOSCIENCES, INC. 2010-07-22 US disclosed
WO-2008124614-A1 GONADOTROPIN-RELEASING HORMONE RECEPTOR ANTAGONISTS AND METHODS RELATING THERETO NEUROCRINE BIOSCIENCES, INC. (US) 2008-10-16 WO 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-20130040975-A1 GONADOTROPIN-RELEASING HORMONE RECEPTOR ANTAGONISTS AND METHODS RELATING THERETO GNRHR, GHRHR, LHCGR PDK2 4706/4885P2RY12 1655/4885RXRA 296/4885
US-20100184741-A1 GONADOTROPIN-RELEASING HORMONE RECEPTOR ANTAGONISTS AND METHODS RELATING THERETO GNRHR, GHRHR, LHCGR PDK2 4706/4885P2RY12 1655/4885RXRA 296/4885

“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.