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Sugi Predict / Compounds / SCHEMBL5489939

SCHEMBL5489939

SCHEMBL5489939

O=C(O)CC(NC(=O)[C@@H]1CCCCN1C(=O)c1csc(-c2cccc(C(F)(F)F)c2)n1)C(=O)CF

nearest known ligand 0.47

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 3/20 0.47
▸ TLR7 Q9NYK1 1/20 0.42
▸ DGAT1 O75907 1/20 0.39
▸ TRPV1 Q8NER1 2/20 0.38
▸ KCNQ1 P51787 3/20 0.38
▸ PIN1 Q13526 4/20 0.37
▸ IDE P14735 1/20 0.37
▸ MAPK1 P28482 1/20 0.37
▸ MAPK10 P53779 1/20 0.37
▸ KDM4E B2RXH2 1/20 0.37
▸ MEN1 O00255 1/20 0.37
▸ KMT2A Q03164 1/20 0.37
▸ CNR1 P21554 1/20 0.36
▸ CNR2 P34972 1/20 0.36
▸ UCHL1 P09936 1/20 0.36
▸ CASP3 P42574 2/20 0.36
▸ LDHA P00338 1/20 0.35

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
SCHEMBL5489938 1.00 ALDH1A1 (0.47) ALDH1A1TLR7DGAT1TRPV1KCNQ1
SCHEMBL3579231 0.90 PIN1 (0.46) KCNQ1PIN1CNR1CNR2CASP3
SCHEMBL5491367 0.90 PIN1 (0.46) KCNQ1PIN1CNR1CNR2CASP3
SCHEMBL5491375 0.90 PIN1 (0.46) KCNQ1PIN1CNR1CNR2CASP3
SCHEMBL13119335 0.84 TRPV1 (0.39) ALDH1A1DGAT1TRPV1CASP3
SCHEMBL5496923 0.81 PIN1 (0.41) KCNQ1PIN1CNR1CNR2
SCHEMBL5496918 0.81 PIN1 (0.41) KCNQ1PIN1CNR1CNR2
SCHEMBL6649319 0.81 MCL1 (0.39) ALDH1A1DGAT1TRPV1KCNQ1CASP3
SCHEMBL6649321 0.81 MCL1 (0.39) ALDH1A1DGAT1TRPV1KCNQ1CASP3
SCHEMBL5494512 0.81 XIAP (0.38) ALDH1A1DGAT1TRPV1CNR2CASP3

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
US-7807659-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-10-05 — — US disclosed
US-7807659-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-10-05 — — US disclosed
US-20070010457-A1 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED 2007-01-11 — — US disclosed
US-20070010457-A1 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED 2007-01-11 — — US disclosed
US-20070010457-A1 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED 2007-01-11 — — US disclosed
EP-1381602-A1 HETEROCYCLYLDICARBAMIDES AS CASPASE INHIBITORS Vertex Pharmaceuticals Incorporated (US) 2004-01-21 — — EP disclosed
US-20030096737-A1 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED 2003-05-22 — — US disclosed
WO-2002085899-A1 HETEROCYCLYLDICARBAMIDES AS CASPASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2002-10-31 — — 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-20030096737-A1 Caspase inhibitors and uses thereof CASP1, APAF1, CASP5 ALDH1A1 1055/4885TLR7 890/4885DGAT1 1844/4885
US-20070010457-A1 Caspase inhibitors and uses thereof CASP1, APAF1, TNF ALDH1A1 1646/4885TLR7 1094/4885DGAT1 2017/4885

“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.