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SCHEMBL8353208

SCHEMBL8353208

COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)CC5CCCCCC[C@H](N)C(=O)N4C3)cc(-c3ccccc3)nc2c1

nearest known ligand 0.59

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ CTSB P07858 1/20 0.59
▸ ADRB3 P13945 1/20 0.37
▸ ADRA2B P18089 1/20 0.37
▸ ADRA2C P18825 1/20 0.37
▸ CTSS P25774 1/20 0.37
▸ KDM4E B2RXH2 1/20 0.35
▸ ALDH1A1 P00352 1/20 0.35
▸ SMN1; SMN2 Q16637 1/20 0.35
▸ CYP3A4 P08684 3/20 0.34
▸ TACR3 P29371 4/20 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
SCHEMBL1943800 1.00 CTSB (0.59) CTSBADRB3ADRA2BADRA2CCTSS
Hydrochloric Acid SCHEMBL1943525 0.99 CTSB (0.58) CTSBADRB3ADRA2BADRA2CCTSS
Hydrochloric Acid SCHEMBL1943479 0.99 CTSB (0.58) CTSBADRB3ADRA2BADRA2CCTSS
SCHEMBL6804142 0.93 CTSB (0.58) CTSBADRB3ADRA2BADRA2CCTSS
SCHEMBL6797924 0.93 CTSB (0.58) CTSBADRB3ADRA2BADRA2CCTSS
SCHEMBL6805061 0.91 CTSB (0.56) CTSBADRB3ADRA2BADRA2CCTSS
SCHEMBL6800080 0.91 CTSB (0.57) CTSBADRB3ADRA2BADRA2CCTSS
SCHEMBL6369432 0.91 CTSB (0.57) CTSBADRB3ADRA2BADRA2CCTSS
SCHEMBL12325244 0.90 CTSB (0.57) CTSBADRB3ADRA2BADRA2CCTSS
SCHEMBL8238289 0.90 CTSB (0.57) CTSBADRB3ADRA2BADRA2CCTSS

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
WO-2003053349-A2 INHIBITORS OF HEPATITIS C VIRUS BRISTOL-MYERS SQUIBB COMPANY (US) 2003-07-03 — — WO disclosed
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