SCHEMBL2114507

SCHEMBL2114507

O=C(O)NC[C@@H]1CCCc2ccc(N3CCN(C4COC4)CC3)cc2[C@H]1NC(=O)c1ccc(F)cc1

nearest known ligand 0.63

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
CTSS P25774 3/20 0.63
HTR1A P08908 1/20 0.40
HTR2C P28335 1/20 0.40
DRD3 P35462 1/20 0.40
TAOK3 Q9H2K8 2/20 0.40
TAOK1 Q7L7X3 1/20 0.37
DHODH Q02127 1/20 0.37
PPARA Q07869 1/20 0.36
PTGDR2 Q9Y5Y4 1/20 0.36
ESRRG P62508 1/20 0.35
MEN1 O00255 1/20 0.35
KMT2A Q03164 1/20 0.35

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
SCHEMBL2113247 0.95 CTSS (0.67) CTSSHTR1AHTR2CDRD3TAOK3
SCHEMBL2115292 0.90 CTSS (0.60) CTSSESRRG
SCHEMBL2726066 0.87 CTSS (0.69) CTSSHTR1AHTR2CDRD3TAOK3
SCHEMBL2113830 0.87 CTSS (0.69) CTSSHTR1AHTR2CDRD3TAOK3
SCHEMBL2726067 0.87 CTSS (0.69) CTSSHTR1AHTR2CDRD3TAOK3
SCHEMBL2112139 0.86 CTSS (0.61) CTSSHTR1ADRD3PPARA
SCHEMBL2112569 0.85 CTSS (0.66) CTSSPPARA
SCHEMBL2114505 0.83 CTSS (0.65) CTSSHTR1AHTR2CDRD3TAOK3
SCHEMBL2114397 0.83 CTSS (0.73) CTSSHTR1A
SCHEMBL2618855 0.81 CTSS (0.91) CTSSHTR1AHTR2CDRD3TAOK3

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-8227468-B2 Cathepsin S inhibitor compounds ELI LILLY AND COMPANY (US) 2012-07-24 US disclosed
US-20120095020-A1 Cathepsin S Inhibitor Compounds ELI LILLY AND COMPANY (US) 2012-04-19 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-20120095020-A1 Cathepsin S Inhibitor Compounds CTSS, CTSZ, CTSV CTSS 1/4885HTR1A 4170/4885HTR2C 4757/4885

“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.