SCHEMBL10277099

SCHEMBL10277099

O=CC(CC(=O)O)NC(=O)c1ccccc1

nearest known ligand 0.57

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ CASP3 P42574 9/20 0.57
▸ CAPN1 P07384 2/20 0.51
▸ CASP1 P29466 8/20 0.50
▸ CASP2 P42575 1/20 0.48
▸ CASP4 P49662 1/20 0.48
▸ CASP5 P51878 1/20 0.48
▸ CASP7 P55210 1/20 0.48
▸ CASP6 P55212 1/20 0.48
▸ CASP8 Q14790 1/20 0.48
▸ HPGD P15428 1/20 0.47

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
SCHEMBL2917395 0.83 CAPN1 (0.52) CAPN1HPGD
SCHEMBL8676349 0.83 CAPN1 (0.52) CAPN1HPGD
SCHEMBL8676342 0.83 CAPN1 (0.52) CAPN1HPGD
SCHEMBL280633 0.83 ALDH1A1 (0.55) CAPN1HPGD
SCHEMBL13570313 0.83 CTRB1 (0.55) CAPN1HPGD
SCHEMBL7378642 0.81 CAPN1 (0.74) CAPN1HPGD
SCHEMBL40781 0.81 CAPN1 (0.74) CAPN1HPGD
SCHEMBL13951156 0.80 CASP1 (0.52) CASP3CASP1CASP8
SCHEMBL13928412 0.80 CASP1 (0.52) CASP3CASP1CASP8
SCHEMBL13018398 0.80 CASP1 (0.52) CASP3CASP1CASP8

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2481722-B1 SITAGLIPTIN INTERMEDIATES, PREPARATION METHODS AND USES THEREOF ZHEJIANG JIUZHOU PHARM CO LTD (CN) 2014-08-27 — — EP disclosed
US-8471057-B2 Sitagliptin intermediates, preparation methods and uses thereof ZHEJIANG JIUZHOU PHARMACEUTICAL CO., LTD. (CN) 2013-06-25 — — US disclosed
EP-2481722-A1 SITAGLIPTIN INTERMEDIATES, PREPARATION METHODS AND USES THEREOF Zhejiang Jiuzhou Pharmaceutical Co., Ltd. (CN) 2012-08-01 — — EP disclosed
US-20120178957-A1 SITAGLIPTIN INTERMEDIATES, PREPARATION METHODS AND USES THEREOF ZHEJIANG JIUZHOU PHARMACEUTICAL CO., LTD. (CN) 2012-07-12 — — 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-20120178957-A1 SITAGLIPTIN INTERMEDIATES, PREPARATION METHODS AND USES THEREOF DPP4, DPP8, DPP9 CASP3 781/4885CAPN1 3439/4885CASP1 602/4885

“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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