SCHEMBL4040806

SCHEMBL4040806

O=C(NC1(C(=O)N2CCC3C2C(=O)CN3C(=O)c2ccccn2)CCCCC1)c1ccc(-c2cccs2)cc1

nearest known ligand 0.38

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CTSK P43235 5/20 0.38
CTSL P07711 3/20 0.38
CTSS P25774 3/20 0.38
HDAC1 Q13547 5/20 0.36
TACR3 P29371 1/20 0.36
DPP4 P27487 1/20 0.36
PREP P48147 1/20 0.36
DRD2 P14416 4/20 0.35
DRD4 P21917 4/20 0.35
HTR2A P28223 1/20 0.35
KCNH2 Q12809 3/20 0.35
CTSB P07858 2/20 0.34
CHRM4 P08173 1/20 0.34
HDAC2 Q92769 1/20 0.34

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
SCHEMBL4042382 0.88 HDAC1 (0.35) CTSKCTSLCTSSHDAC1TACR3
SCHEMBL4039419 0.88 HDAC1 (0.39) CTSKCTSLCTSSHDAC1TACR3
SCHEMBL4047880 0.86 CTSK (0.48) CTSKCTSLCTSS
SCHEMBL4043621 0.85 CTSK (0.39) CTSKCTSLCTSSHDAC1TACR3
SCHEMBL4041513 0.85 CTSK (0.39) CTSKCTSLCTSSPREPCTSB
SCHEMBL4043068 0.83 HDAC1 (0.36) CTSKCTSLCTSSHDAC1TACR3
SCHEMBL6211281 0.81 CTSK (0.38) CTSKCTSLCTSSHDAC1PREP
SCHEMBL4048563 0.81 HDAC1 (0.40) HDAC1DPP4PREPDRD2DRD4
SCHEMBL6211548 0.79 CHRM4 (0.42) CTSKHDAC1TACR3DPP4PREP
SCHEMBL4039472 0.79 HDAC1 (0.35) HDAC1DPP4PREPKCNH2CHRM4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1546150-B1 PYRROLE DERIVATIVES AS INHIBITORS OF CYTEINE PROTEASES AMURA THERAPEUTICS LTD (GB) 2009-03-04 EP claimed
US-20060100431-A1 Biologically active compounds AMURA THERAPEUTICS LIMITED (GB) 2006-05-11 US claimed
EP-1546150-A1 BIOLOGICALLY ACTIVE COMPOUNDS Amura Therapeutics Limited (GB) 2005-06-29 EP claimed
WO-2004007501-A1 BIOLOGICALLY ACTIVE COMPOUNDS AMURA THERAPEUTICS LIMITED (GB) 2004-01-22 WO claimed
EP-1546150-B1 PYRROLE DERIVATIVES AS INHIBITORS OF CYTEINE PROTEASES AMURA THERAPEUTICS LTD (GB) 2009-03-04 EP disclosed
US-20060100431-A1 Biologically active compounds AMURA THERAPEUTICS LIMITED (GB) 2006-05-11 US disclosed
EP-1546150-A1 BIOLOGICALLY ACTIVE COMPOUNDS Amura Therapeutics Limited (GB) 2005-06-29 EP disclosed
WO-2004007501-A1 BIOLOGICALLY ACTIVE COMPOUNDS AMURA THERAPEUTICS LIMITED (GB) 2004-01-22 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-20060100431-A1 Biologically active compounds SOST, CTSK, CTSS CTSK 2/4885CTSL 57/4885CTSS 3/4885

“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.