SCHEMBL172703

SCHEMBL172703

CC(C)[C@H](C)CNCc1ccc(C#N)cc1

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
LOXL2 Q9Y4K0 2/20 0.56
CYP2A6 P11509 2/20 0.50
SCN8A Q9UQD0 1/20 0.43
CACNA1G O43497 1/20 0.43
CACNA1B Q00975 1/20 0.43
CYP19A1 P11511 1/20 0.42
CA12 O43570 1/20 0.42
CA1 P00915 1/20 0.42
CA2 P00918 1/20 0.42
CA4 P22748 1/20 0.42
CA9 Q16790 1/20 0.42
EPHX2 P34913 1/20 0.39
ALDH1A1 P00352 3/20 0.39
CYP1A2 P05177 2/20 0.39
CYP2D6 P10635 2/20 0.39
KDM4E B2RXH2 1/20 0.39
CYP2C9 P11712 1/20 0.39
HPGD P15428 1/20 0.39
CYP2C19 P33261 1/20 0.39
MEN1 O00255 1/20 0.38

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
SCHEMBL2581658 0.86 LOXL2 (0.60) LOXL2CYP2A6SCN8ACACNA1GCACNA1B
SCHEMBL172625 0.81 LOXL2 (0.55) LOXL2CYP2A6SCN8ACACNA1GCACNA1B
SCHEMBL23879203 0.79 LOXL2 (0.71) LOXL2CYP2A6SCN8ACACNA1GCACNA1B
SCHEMBL172626 0.78 CHRM2 (0.50) CA12CA1CA2CA9ALDH1A1
SCHEMBL13995698 0.77 ALDH1A1 (0.46) SCN8ACA1CA2ALDH1A1CYP1A2
SCHEMBL13995701 0.77 LMNA (0.60) ALDH1A1CYP2D6CYP2C9HPGDCYP2C19
SCHEMBL13995742 0.77 L3MBTL1 (0.53) ALDH1A1CYP1A2CYP2D6KDM4EMEN1
SCHEMBL21799467 0.77 ANPEP (0.51) LOXL2ALDH1A1CYP1A2CYP2D6BCHE
SCHEMBL13995600 0.76 MEN1 (0.52) ALDH1A1CYP1A2CYP2D6KDM4EMEN1
SCHEMBL13995906 0.76 MEN1 (0.52) ALDH1A1CYP1A2CYP2D6KDM4EMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1255738-B1 GONADOTROPIN-RELEASING HORMONE RECEPTOR ANTAGONISTS AND METHODS RELATING THERETO NEUROCRINE BIOSCIENCES INC (US) 2012-03-07 EP disclosed
US-7462625-B2 Gonadotropin-releasing hormone receptor antagonists and methods relating thereto NEUROCRINE BIOSCIENCES, INC. (US) 2008-12-09 US disclosed
US-20070208049-A1 Gonadotropin-releasing hormone receptor antagonists and methods relating thereto NEUROCRINE BIOSCIENCES, INC. (US) 2007-09-06 US disclosed
US-7179815-B2 Gonadotropin-releasing hormone receptor antagonists and methods relating thereto NEUROCRINE BIOSCIENCES, INC. (US) 2007-02-20 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 (1 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-20070208049-A1 Gonadotropin-releasing hormone receptor antagonists and methods relating thereto GNRHR, GHRHR, LHCGR LOXL2 4610/4885CYP2A6 551/4885SCN8A 1482/4885

“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.