SCHEMBL3703766

SCHEMBL3703766

CCC(C(=O)O)n1nnc(-c2nnc(N3CCC4(C=C(c5ccc(OC(F)(F)F)cc5)c5ccccc5O4)CC3)s2)n1

nearest known ligand 0.48

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
SCD O00767 11/20 0.48
OPRD1 P41143 8/20 0.41
KCNH2 Q12809 6/20 0.41
KDM4E B2RXH2 1/20 0.39
ALDH1A1 P00352 1/20 0.39
HPGD P15428 1/20 0.39
MAPK1 P28482 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
HSD17B10 Q99714 1/20 0.39
OPRK1 P41145 2/20 0.38
CYP2D6 P10635 2/20 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
SCHEMBL3703768 1.00 SCD (0.48) SCDOPRD1KCNH2KDM4EALDH1A1
SCHEMBL6737464 0.87 SCD (0.63) SCD
SCHEMBL3701295 0.85 SCD (0.48) SCDOPRD1KCNH2KDM4EALDH1A1
SCHEMBL3701297 0.85 SCD (0.48) SCDOPRD1KCNH2KDM4EALDH1A1
SCHEMBL6737763 0.84 SCD (0.60) SCDOPRD1KCNH2
SCHEMBL3704094 0.83 SCD (0.47) SCDOPRD1KCNH2OPRK1CYP2D6
SCHEMBL3704098 0.83 SCD (0.47) SCDOPRD1KCNH2OPRK1CYP2D6
SCHEMBL6784124 0.79 SCD (0.68) SCD
SCHEMBL14723893 0.79 SCD (0.64) SCDOPRD1KCNH2
SCHEMBL3696320 0.79 SCD (0.63) SCD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8383643-B2 Spiro compounds useful as inhibitors of stearoyl-coenzyme A delta-9 desaturase MERCK CANADA INC. (CA) 2013-02-26 US disclosed
US-20120122912-A1 NOVEL SPIRO COMPOUNDS USEFUL AS INHIBITORS OF STEAROYL-COENZYME A DELTA-9 DESATURASE MERCK CANADA INC. (CA) 2012-05-17 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 (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-20120122912-A1 NOVEL SPIRO COMPOUNDS USEFUL AS INHIBITORS OF STEAROYL-COENZYME A DELTA-9 DESATURASE SCD, SCD5, SREBF1 SCD 1/4885OPRD1 784/4885KCNH2 4330/4885

“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.