SCHEMBL3306426

SCHEMBL3306426

CC(C)(C)OC(=O)N1C[C@H](OCC#Cc2ccccc2Br)C[C@@]1(C)C(=O)O

nearest known ligand 0.36

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
RORC P51449 4/20 0.36
NR1H2 P55055 4/20 0.33
NR1H3 Q13133 3/20 0.33
ABCB1 P08183 1/20 0.33
GPR119 Q8TDV5 1/20 0.32
PRMT5 O14744 2/20 0.32
WDR77 Q9BQA1 2/20 0.32
AGTR2 P50052 1/20 0.32
JAK2 O60674 1/20 0.31
JAK1 P23458 1/20 0.31
KCNK3 O14649 1/20 0.31
KCNK9 Q9NPC2 1/20 0.31
KDM4E B2RXH2 1/20 0.30
PKM P14618 1/20 0.30
KDM1A O60341 1/20 0.30
NAMPT P43490 1/20 0.30
USP30 Q70CQ3 1/20 0.30

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
SCHEMBL27223224 0.78 ABCB1 (0.41) RORCABCB1GPR119PRMT5WDR77
SCHEMBL704571 0.78 ABCB1 (0.41) RORCABCB1GPR119PRMT5WDR77
SCHEMBL23043429 0.78 ABCB1 (0.41) RORCABCB1GPR119PRMT5WDR77
SCHEMBL3310033 0.77 NR1H2 (0.34) NR1H2
SCHEMBL7107445 0.75 RORC (0.41) RORCABCB1GPR119KCNK3KCNK9
SCHEMBL6770180 0.75 RORC (0.41) RORCABCB1GPR119KCNK3KCNK9
SCHEMBL7107448 0.75 RORC (0.41) RORCABCB1GPR119KCNK3KCNK9
SCHEMBL2439748 0.74 USP30 (0.47) RORCABCB1GPR119KDM1AUSP30
SCHEMBL13395598 0.74 AGTR2 (0.41) NR1H2NR1H3ABCB1PRMT5WDR77
SCHEMBL2426349 0.73 NAAA (0.38) RORCABCB1USP30

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 RORC 2053/4885NR1H2 1166/4885NR1H3 1164/4885

“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.