SCHEMBL512653

SCHEMBL512653

CC(C)(C)OC(=O)N1CCC(=Cc2cc3ccccc3s2)CC1

nearest known ligand 0.55

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ACKR3 P25106 1/20 0.55
MMP13 P45452 1/20 0.48
GRM5 P41594 3/20 0.46
DTYMK P23919 1/20 0.43
GPR119 Q8TDV5 3/20 0.42
ESR2 Q92731 1/20 0.41
CYP2A6 P11509 1/20 0.40
NR1H2 P55055 1/20 0.40
PDK4 Q16654 1/20 0.40
HRH4 Q9H3N8 1/20 0.40
GSK3B P49841 1/20 0.40
CKS1B P61024 1/20 0.39
SKP1 P63208 1/20 0.39
SKP2 Q13309 1/20 0.39
GRM1 Q13255 1/20 0.39
CHRM2 P08172 1/20 0.38
CHRM4 P08173 1/20 0.38
CHRM1 P11229 1/20 0.38
CHRM3 P20309 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
SCHEMBL15689426 0.80 GPR119 (0.52) ACKR3GRM5DTYMKGPR119GRM1
SCHEMBL3642719 0.79 GRM5 (0.47) ACKR3GRM5GPR119ESR2NR1H2
SCHEMBL1473227 0.77 GPR119 (0.51) GRM5GPR119ESR2NR1H2PDK4
SCHEMBL16112794 0.77 GRM5 (0.51) ACKR3GRM5DTYMKGPR119ESR2
SCHEMBL12453868 0.77 HRH4 (0.68) ACKR3MMP13DTYMKGPR119HRH4
SCHEMBL513725 0.76 MMP13 (0.48) ACKR3MMP13GRM5GPR119ESR2
SCHEMBL23411459 0.74 ACKR3 (0.55) ACKR3MMP13DTYMKGPR119HRH4
SCHEMBL29891456 0.74 ACKR3 (0.53) ACKR3MMP13DTYMKGPR119CHRM2
SCHEMBL7507003 0.74 GRM5 (0.48) GRM5GPR119CKS1BSKP1SKP2
SCHEMBL5241257 0.74 ACKR3 (0.53) ACKR3MMP13DTYMKGPR119CHRM2

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
EP-2477981-A1 HETEROCYCLIC MGLU5 ANTAGONISTS Recordati Ireland Limited (IE) 2012-07-25 EP disclosed
US-20120028931-A1 HETEROCYCLIC M-GLU5 ANTAGONISTS RECORDATI IRELAND LIMITED (IE) 2012-02-02 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-20120028931-A1 HETEROCYCLIC M-GLU5 ANTAGONISTS OPRM1, GRM5, OPRD1 ACKR3 1982/4885MMP13 3483/4885GRM5 2/4885

“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.