SCHEMBL13315053

SCHEMBL13315053

CC(C)[C@H](NC(=O)[C@@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)C(C#N)=S1CCCC1

nearest known ligand 0.50

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ CASP3 P42574 4/20 0.46
▸ PIN1 Q13526 1/20 0.38
▸ KMT2A Q03164 2/20 0.38
▸ EPHX2 P34913 1/20 0.36
▸ MDM4 O15151 1/20 0.36
▸ TP53 P04637 1/20 0.36

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
SCHEMBL13296521 1.00 CASP3 (0.46) CASP3PIN1KMT2AEPHX2MDM4
SCHEMBL13315052 0.92 CASP3 (0.43) CASP3PIN1KMT2AEPHX2MDM4
SCHEMBL13296539 0.92 CASP3 (0.43) CASP3PIN1KMT2AEPHX2MDM4
SCHEMBL13296529 0.90 CASP3 (0.39) CASP3PIN1KMT2AMDM4TP53
SCHEMBL13296524 0.88 PTPN1 (0.42) CASP3
SCHEMBL13296511 0.86 CASP3 (0.41) CASP3
SCHEMBL13296518 0.85 FDFT1 (0.44) CASP3
SCHEMBL13315113 0.83 PTPN1 (0.43) —
SCHEMBL13296517 0.83 SLC17A5 (0.40) CASP3MDM4TP53
SCHEMBL13296530 0.81 MDM2 (0.37) CASP3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7737293-B2 Amide forming chemical ligation REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 2010-06-15 — — US disclosed
US-20090069536-A1 Amide Forming Chemical Ligation THE REGENTS OF THE UNIVERSITY OF CALIFORNIA 2009-03-12 — — US disclosed
US-20070060773-A1 Amide forming chemical ligation THE REGENTS OF THE UNIVERSITY OF CALIFORNIA 2007-03-15 — — 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 (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-20090069536-A1 Amide Forming Chemical Ligation CPS1, GLUL, PCCA CASP3 4251/4885PIN1 1595/4885KMT2A 151/4885
US-20070060773-A1 Amide forming chemical ligation CPS1, GLUL, PCCA CASP3 4251/4885PIN1 1595/4885KMT2A 151/4885

“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.

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