SCHEMBL6497130

SCHEMBL6497130

N#Cc1cccc(N2CCC[C@@H](Nc3ncccn3)C2)c1

nearest known ligand 0.48

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
NOTUM Q6P988 1/20 0.48
GRM5 P41594 4/20 0.45
DRD2 P14416 5/20 0.45
DRD3 P35462 4/20 0.45
ROCK2 O75116 1/20 0.42
LRRK2 Q5S007 2/20 0.41
KDM4E B2RXH2 1/20 0.41
GAA P10253 1/20 0.41
PDE4B Q07343 1/20 0.41
PDE4D Q08499 1/20 0.41
CCNC P24863 1/20 0.41
CDK8 P49336 1/20 0.41
TP53 P04637 1/20 0.40
PRKCQ Q04759 1/20 0.40
MAP4K1 Q92918 1/20 0.40
CYP1A2 P05177 1/20 0.40
CYP2D6 P10635 1/20 0.40
GSK3B P49841 1/20 0.40

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
SCHEMBL6498980 1.00 NOTUM (0.48) NOTUMGRM5DRD2DRD3ROCK2
SCHEMBL7049837 0.87 KDM4E (0.44) DRD2DRD3ROCK2KDM4EGAA
SCHEMBL7472101 0.83 KDM4E (0.47) DRD2DRD3KDM4EGAA
SCHEMBL6498986 0.78 KDM4E (0.54) DRD2DRD3KDM4EGAA
SCHEMBL6497606 0.78 KDM4E (0.54) DRD2DRD3KDM4EGAA
SCHEMBL6497127 0.75 KDM4E (0.40) NOTUMGRM5DRD2DRD3KDM4E
SCHEMBL6496702 0.75 NOTUM (0.56) NOTUMDRD2DRD3LRRK2PRKCQ
SCHEMBL6501263 0.75 NOTUM (0.56) NOTUMDRD2DRD3LRRK2PRKCQ
SCHEMBL28249062 0.74 NOTUM (0.53) NOTUMDRD2DRD3CYP2D6
SCHEMBL23519767 0.73 CCNK (0.46) NOTUMDRD2DRD3

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-20050059669-A1 M-substituted benzoic acid derivatives having integrin alpha v beta 3 antagonistic activity AJITO KEIICHI (JP) 2005-03-17 US disclosed
EP-1229024-A1 m-SUBSTITUTED BENZOIC ACID DERIVATIVES EXHIBITING INTEGRIN ALPHA-V BETA-3 ANTAGONISM MEIJI SEIKA KAISHA LTD. (JP) 2002-08-07 EP 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-20050059669-A1 M-substituted benzoic acid derivatives having integrin alpha v beta 3 antagonistic activity ITGAV, ITGB3, ITGA4 NOTUM 4092/4885GRM5 249/4885DRD2 796/4885

“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.