SCHEMBL3059904

SCHEMBL3059904

C=CCCCN(C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@](OC)(c2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)O)S(=O)(=O)c1ccccc1[N+](=O)[O-]

nearest known ligand 0.34

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
ACE P12821 1/20 0.33
MCL1 Q07820 2/20 0.33
BCL2 P10415 2/20 0.33
HDAC1 Q13547 1/20 0.33
HDAC8 Q9BY41 1/20 0.33
F2 P00734 1/20 0.31
PRSS1 P07477 1/20 0.31
MMP2 P08253 1/20 0.30
MMP9 P14780 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
SCHEMBL3059735 0.96 MCL1 (0.33) ACEMCL1BCL2HDAC1HDAC8
SCHEMBL3053410 0.91 HDAC1 (0.32) HDAC1HDAC8
SCHEMBL3053408 0.91 HDAC1 (0.32) HDAC1HDAC8
SCHEMBL13245871 0.89 HDAC1 (0.31) HDAC1HDAC8
SCHEMBL635651 0.81 HDAC1 (0.40) ACEHDAC1HDAC8F2PRSS1
SCHEMBL635652 0.81 HDAC1 (0.40) ACEHDAC1HDAC8F2PRSS1
SCHEMBL6887293 0.81 F2 (0.42) ACEF2PRSS1
SCHEMBL3058638 0.79 ALDH1A1 (0.39) ACEMCL1BCL2
SCHEMBL2235961 0.79 ALDH1A1 (0.39) ACEMCL1BCL2
SCHEMBL2240642 0.79 GSTP1 (0.42) MCL1BCL2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2086980-B1 MACROCYCLIC PEPTIDES AS HEPATITIS C VIRUS INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2010-12-22 EP disclosed
US-7763584-B2 Hepatitis C virus inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2010-07-27 US disclosed
US-7763584-B2 Hepatitis C virus inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2010-07-27 US disclosed
US-7763584-B2 Hepatitis C virus inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2010-07-27 US disclosed
EP-2086980-A1 MACROCYCLIC PEPTIDES AS HEPATITIS C VIRUS INHIBITORS Brystol-Myers Squibb Company (US) 2009-08-12 EP disclosed
US-20080145334-A1 HEPATITIS C VIRUS INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2008-06-19 US disclosed
US-20080145334-A1 HEPATITIS C VIRUS INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2008-06-19 US disclosed
US-20080145334-A1 HEPATITIS C VIRUS INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2008-06-19 US disclosed
WO-2008064061-A1 MACROCYCLIC PEPTIDES AS HEPATITIS C VIRUS INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2008-05-29 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 (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-20080145334-A1 HEPATITIS C VIRUS INHIBITORS HAVCR2, HCCS, VIP ACE 280/4885MCL1 1057/4885BCL2 2223/4885

“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.