Sugi Predict

Sugi Predict / Compounds / SCHEMBL14586105

SCHEMBL14586105

SCHEMBL14586105

COc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCN(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ccc(OC(F)(F)F)cc3)cc2c1

nearest known ligand 0.50

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ CTSB P07858 1/20 0.49
▸ CYP3A4 P08684 3/20 0.44
▸ CTSS P25774 1/20 0.40
▸ ADRB3 P13945 1/20 0.39
▸ ADRA2B P18089 1/20 0.39
▸ ADRA2C P18825 1/20 0.39

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
SCHEMBL14586471 1.00 CTSB (0.49) CTSBCYP3A4CTSSADRB3ADRA2B
SCHEMBL14586116 0.94 CTSB (0.44) CTSBCYP3A4CTSSADRB3ADRA2B
SCHEMBL14586115 0.94 CTSB (0.49) CTSBCYP3A4CTSSADRB3ADRA2B
SCHEMBL14586484 0.94 CTSB (0.49) CTSBCYP3A4CTSSADRB3ADRA2B
SCHEMBL14586470 0.94 CTSB (0.56) CTSBCYP3A4CTSSADRB3ADRA2B
SCHEMBL14586104 0.94 CTSB (0.56) CTSBCYP3A4CTSSADRB3ADRA2B
SCHEMBL14586469 0.93 CTSB (0.49) CTSBCYP3A4CTSSADRB3ADRA2B
SCHEMBL14586109 0.93 CTSB (0.49) CTSBCYP3A4CTSSADRB3ADRA2B
SCHEMBL14586167 0.93 CTSB (0.46) CTSBCYP3A4CTSSADRB3ADRA2B
SCHEMBL14586510 0.93 CTSB (0.46) CTSBCYP3A4CTSSADRB3ADRA2B

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-7173004-B2 Macrocyclic isoquinoline peptide inhibitors of hepatitis C virus BRISTOL-MYERS SQUIBB COMPANY (US) 2007-02-06 — — US disclosed
Send feedback