SCHEMBL13201136

SCHEMBL13201136

C[C@H]1CC[C@H](NC(=O)[C@@H]2C[C@H]2CN2CCC(c3csc4c(C(F)(F)F)cccc34)CC2)CC1

nearest known ligand 0.39

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
TLR7 Q9NYK1 1/20 0.39
DRD2 P14416 13/20 0.36
HTR2A P28223 13/20 0.36
DRD3 P35462 13/20 0.36
ACKR3 P25106 1/20 0.36
RBP4 P02753 1/20 0.34
CCR5 P51681 1/20 0.34
TAS1R3 Q7RTX0 1/20 0.34
TAS1R1 Q7RTX1 1/20 0.34
TAS1R2 Q8TE23 1/20 0.34
CHRNA7 P36544 2/20 0.33

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
SCHEMBL13868776 1.00 TLR7 (0.39) TLR7DRD2HTR2ADRD3ACKR3
SCHEMBL5025700 0.86 TLR7 (0.36) TLR7DRD2HTR2ADRD3RBP4
SCHEMBL2960493 0.84 CCR5 (0.41) DRD2RBP4CCR5CHRNA7
SCHEMBL2968839 0.72 SLC9A1 (0.49) HTR2ARBP4
SCHEMBL2968370 0.71 PTGES (0.44) DRD2DRD3
SCHEMBL2968368 0.71 PTGES (0.44) DRD2DRD3
SCHEMBL13888228 0.71 PTGES (0.44) DRD2DRD3
SCHEMBL13200856 0.71 PTGES (0.44) DRD2DRD3
SCHEMBL2960496 0.71 RBP4 (0.40) DRD2RBP4CCR5CHRNA7
SCHEMBL2967001 0.70 DRD4 (0.36) HTR2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7772252-B2 Heterocyclic substituted carbonyl derivatives and their use as dopamine D3 receptor ligands AVENTIS PHARMACEUTICALS INC. (US) 2010-08-10 US disclosed
US-7772252-B2 Heterocyclic substituted carbonyl derivatives and their use as dopamine D3 receptor ligands AVENTIS PHARMACEUTICALS INC. (US) 2010-08-10 US disclosed
US-20090247509-A1 Novel Heterocyclic Substituted Carbonyl Derivatives and Their Use as Dopamine D3 Receptor Ligands AVENTIS PHARMACEUTICALS INC. (US) 2009-10-01 US disclosed
US-20090247509-A1 Novel Heterocyclic Substituted Carbonyl Derivatives and Their Use as Dopamine D3 Receptor Ligands AVENTIS PHARMACEUTICALS INC. (US) 2009-10-01 US disclosed
EP-1632483-B1 HETEROCYCLIC SUBSTITUTED CARBONYL DERIVATIVES AND THEIR USE AS DOPAMINE D3 RECEPTOR LIGANDS AVENTIS PHARMA INC (US) 2008-10-29 EP disclosed
US-7186724-B2 Heterocyclic substituted carbonyl derivatives and their use as dopamine D3 receptor ligands AVENTIS PHARMACEUTICALS INC. (US) 2007-03-06 US disclosed
US-7186724-B2 Heterocyclic substituted carbonyl derivatives and their use as dopamine D3 receptor ligands AVENTIS PHARMACEUTICALS INC. (US) 2007-03-06 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-20090247509-A1 Novel Heterocyclic Substituted Carbonyl Derivatives and Their Use as Dopamine D3 Receptor Ligands DRD3, DRD2, HTR3C TLR7 1553/4885DRD2 2/4885HTR2A 54/4885

“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.