SCHEMBL3301301

SCHEMBL3301301

C[C@@]1(C(=O)O)C[C@@H](OCc2cccc(I)c2)CN1C(=O)O

nearest known ligand 0.36

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
IDO1 P14902 2/20 0.36
CHRM3 P20309 1/20 0.36
NAAA Q02083 1/20 0.35
SIGMAR1 Q99720 2/20 0.34
ANO1 Q5XXA6 2/20 0.33
FAAH O00519 2/20 0.33
MAOB P27338 2/20 0.33
MGLL Q99685 1/20 0.33
TACR1 P25103 1/20 0.33
MAOA P21397 1/20 0.33
GRIN2B Q13224 2/20 0.32

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
SCHEMBL25257331 0.77 NAAA (0.44) IDO1CHRM3NAAASIGMAR1FAAH
SCHEMBL704571 0.74 ABCB1 (0.41) CHRM3
SCHEMBL27223224 0.74 ABCB1 (0.41) CHRM3
SCHEMBL23043429 0.74 ABCB1 (0.41) CHRM3
SCHEMBL3305393 0.73 CHRM3 (0.35) CHRM3NAAAFAAHMGLL
SCHEMBL2426349 0.72 NAAA (0.38) CHRM3NAAAMAOBMAOA
SCHEMBL17099295 0.71 AGTR2 (0.47) IDO1NAAASIGMAR1
SCHEMBL27223928 0.71 CTSL (0.41) NAAASIGMAR1
SCHEMBL31441834 0.70 SLC6A3 (0.36) IDO1SIGMAR1FAAH
SCHEMBL31441914 0.70 SLC6A3 (0.36) IDO1SIGMAR1FAAH

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100099695-A1 HCV NS3 Protease Inhibitors MSD ITALIA S.R.L. (IT) 2010-04-22 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-20100099695-A1 HCV NS3 Protease Inhibitors HAVCR2, GTF3C3, CTSC IDO1 968/4885CHRM3 4846/4885NAAA 1994/4885

“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.