SCHEMBL930579

SCHEMBL930579

CC(C)[C@@H]1NC(=O)[C@@H](NS(=O)(=O)c2ccc(F)cc2)Cc2ccc(cc2)OCCCCSC[C@@H](C=O)NC1=O

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
CAPN2 P17655 12/20 1.00
CPB2 Q96IY4 6/20 0.40
MMP1 P03956 1/20 0.32
MMP2 P08253 1/20 0.32
MMP3 P08254 1/20 0.32
MMP7 P09237 1/20 0.32
F2 P00734 1/20 0.31
F10 P00742 1/20 0.31
PLG P00747 1/20 0.31
KLKB1 P03952 1/20 0.31
PROC P04070 1/20 0.31

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
SCHEMBL930611 0.90 CAPN2 (1.00) CAPN2CPB2MMP1MMP2MMP3
SCHEMBL8208872 0.90 CAPN2 (1.00) CAPN2CPB2MMP1MMP2MMP3
SCHEMBL931644 0.89 CAPN2 (1.00) CAPN2CPB2MMP1MMP2MMP3
SCHEMBL930382 0.86 CAPN2 (0.76) CAPN2CPB2MMP1MMP2MMP3
SCHEMBL8202906 0.84 CAPN2 (0.73) CAPN2CPB2MMP1MMP2MMP3
SCHEMBL8202872 0.79 CAPN2 (0.75) CAPN2CPB2MMP1MMP2MMP3
SCHEMBL8206129 0.79 CAPN2 (0.79) CAPN2CPB2MMP1MMP2MMP3
SCHEMBL8208871 0.79 CAPN2 (0.74) CAPN2CPB2MMP1MMP2MMP3
SCHEMBL930019 0.78 CAPN2 (0.74) CAPN2CPB2MMP1MMP2MMP3
SCHEMBL931991 0.77 CAPN2 (0.77) CAPN2CPB2MMP1MMP2MMP3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9434762-B2 Macrocyclic cysteine protease inhibitors and compositions thereof UNIVERSITY OF CANTERBURY (NZ) 2016-09-06 US disclosed
US-20140194362-A1 Macrocyclic Cysteine Protease Inhibitors and Compositions Thereof LINCOLN UNIVERSITY (NZ) 2014-07-10 US disclosed
US-8710178-B2 Macrocyclic cysteine protease inhibitors and compositions thereof LINCOLN UNIVERSITY (NZ) 2014-04-29 US disclosed
US-20110021434-A1 Macrocyclic Cysteine Protease Inhibitors and Compositions Thereof UNIVERSITY OF CANTERBURY (NZ) 2011-01-27 US disclosed
US-20110021434-A1 Macrocyclic Cysteine Protease Inhibitors and Compositions Thereof UNIVERSITY OF CANTERBURY (NZ) 2011-01-27 US disclosed
WO-2008048121-A2 MACROCYCLIC CYSTEINE PROTEASE INHIBITORS AND COMPOSITIONS THEREOF LINCOLN UNIVERSITY (NZ) 2008-04-24 WO 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 (2 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-20140194362-A1 Macrocyclic Cysteine Protease Inhibitors and Compositions Thereof CAPNS1, CAPN1, CAPN9 CAPN2 4/4885CPB2 36/4885MMP1 307/4885
US-20110021434-A1 Macrocyclic Cysteine Protease Inhibitors and Compositions Thereof CAPNS1, CAPN1, CAPN9 CAPN2 4/4885CPB2 36/4885MMP1 307/4885

“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.