SCHEMBL17020398

SCHEMBL17020398

COC(=O)[C@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21

nearest known ligand 0.48

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 1/20 0.47
▸ CYP3A4 P08684 1/20 0.47
▸ TSHR P16473 1/20 0.47
▸ PREP P48147 2/20 0.45
▸ PRCP P42785 1/20 0.43
▸ PIN1 Q13526 2/20 0.42
▸ KLK5 Q9Y337 1/20 0.41
▸ ACE P12821 2/20 0.40
▸ LMNA P02545 1/20 0.40
▸ CASP3 P42574 1/20 0.40
▸ L3MBTL1 Q9Y468 1/20 0.39

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
SCHEMBL30139044 0.92 ACE (0.49) PREPPRCPPIN1ACELMNA
SCHEMBL30139010 0.92 ACE (0.49) PREPPRCPPIN1ACELMNA
SCHEMBL17020437 0.91 PIN1 (0.46) ALDH1A1CYP3A4TSHRPRCPPIN1
SCHEMBL21467260 0.88 ACE (0.52) PREPPRCPPIN1ACELMNA
SCHEMBL31217850 0.88 ACE (0.52) PREPPRCPPIN1ACELMNA
SCHEMBL17015151 0.88 ACE (0.52) PREPPRCPPIN1ACELMNA
SCHEMBL29759519 0.88 ACE (0.52) PREPPRCPPIN1ACELMNA
SCHEMBL17020400 0.87 PIN1 (0.49) ALDH1A1CYP3A4TSHRPRCPPIN1
SCHEMBL13483341 0.87 PREP (0.50) PREPPRCPPIN1ACELMNA
SCHEMBL13296586 0.87 PREP (0.50) PREPPRCPPIN1ACELMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20150232504-A1 ALDEHYDE CAPTURE LIGATION TECHNOLOGY FOR SYNTHESIS OF AMIDE BONDS NEW YORK UNIVERSITY (US) 2015-08-20 — — 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 (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-20150232504-A1 ALDEHYDE CAPTURE LIGATION TECHNOLOGY FOR SYNTHESIS OF AMIDE BONDS ALDH3A1, ALDH2, ALDH1A1 ALDH1A1 3/4885CYP3A4 1533/4885TSHR 4111/4885

“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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