SCHEMBL12065748

SCHEMBL12065748

CC(C)(C)OC(=O)N[C@H](CSCC1c2ccccc2-c2ccccc21)C(=O)O

nearest known ligand 0.60

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ PPARA Q07869 11/20 0.60
▸ PPARG P37231 10/20 0.60
▸ PPARD Q03181 2/20 0.58
▸ IDO1 P14902 1/20 0.53
▸ SLC17A5 Q9NRA2 1/20 0.46
▸ ACE P12821 1/20 0.46
▸ MDM2 Q00987 1/20 0.44
▸ ALDH1A1 P00352 2/20 0.43
▸ MAPT P10636 2/20 0.43
▸ CYP1A2 P05177 1/20 0.43
▸ CYP2C9 P11712 1/20 0.43
▸ CYP2C19 P33261 1/20 0.43
▸ HTT P42858 1/20 0.43

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
SCHEMBL24037243 1.00 PPARA (0.60) PPARAPPARGPPARDIDO1SLC17A5
SCHEMBL8541445 1.00 PPARA (0.60) PPARAPPARGPPARDIDO1SLC17A5
SCHEMBL30341699 1.00 PPARA (0.60) PPARAPPARGPPARDIDO1SLC17A5
SCHEMBL29746744 0.86 PPARG (0.55) PPARAPPARGPPARDIDO1SLC17A5
SCHEMBL8659023 0.84 IDO1 (0.68) PPARAPPARGPPARDIDO1ACE
SCHEMBL19888241 0.84 SLC17A5 (0.58) SLC17A5MDM2
SCHEMBL24037465 0.83 IDO1 (0.48) IDO1SLC17A5ACEALDH1A1MAPT
SCHEMBL12707588 0.82 SLC17A5 (0.47) PPARAPPARGPPARDIDO1SLC17A5
SCHEMBL2399667 0.82 SLC17A5 (0.47) PPARAPPARGPPARDIDO1SLC17A5
SCHEMBL9514163 0.82 PPARG (0.51) PPARAPPARGPPARDIDO1SLC17A5

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9428524-B2 Synthetic process for the manufacture of ecteinascidin compounds PHARMA MAR, S.A. (ES) 2016-08-30 — — US disclosed
US-9428524-B2 Synthetic process for the manufacture of ecteinascidin compounds PHARMA MAR, S.A. (ES) 2016-08-30 — — US disclosed
EP-2576569-B1 SYNTHETIC PROCESS FOR THE MANUFACTURE OF ECTEINASCIDIN COMPOUNDS AND INTERMEDIATES PHARMA MAR SA (ES) 2015-01-14 — — EP disclosed
US-20130066067-A1 Synthetic Process for the Manufacture of Ecteinascidin Compounds PHARMA MAR, S.A. (ES) 2013-03-14 — — US disclosed
WO-2011147828-A1 SYNTHETIC PROCESS FOR THE MANUFACTURE OF ECTEINASCIDIN COMPOUNDS PHARMA MAR, S.A. (ES) 2011-12-01 — — WO disclosed
US-7420051-B2 Antitumor agents; microbiocides; antibiotics; forming a 1,4 bridge using a 1-labile, 10-hydroxy, 18-protected hydroxyl, di-6,8-en-5-one fused ring compound. After formation of the 1,4 brige, C-18 protection is removed before spiroamine introduction PHARMA MAR, S.A. (ES) 2008-09-02 — — 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-20130066067-A1 Synthetic Process for the Manufacture of Ecteinascidin Compounds SERPINH1, ERLIN2, PTMA PPARA 4397/4885PPARG 4282/4885PPARD 3340/4885

“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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