SCHEMBL4044376

SCHEMBL4044376

O=C(O)N(CO)c1ccc(C(F)(F)F)cc1

nearest known ligand 0.44

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CES2 O00748 1/20 0.44
CES1 P23141 1/20 0.44
MLYCD O95822 5/20 0.43
SRD5A2 P31213 2/20 0.43
PTPN1 P18031 2/20 0.42
GSK3B P49841 1/20 0.42
PSEN1 P49768 1/20 0.41
PSEN2 P49810 1/20 0.41
APH1B Q8WW43 1/20 0.41
NCSTN Q92542 1/20 0.41
APH1A Q96BI3 1/20 0.41
PSENEN Q9NZ42 1/20 0.41
SERPINE1 P05121 2/20 0.40
MTOR P42345 1/20 0.40
EPHX2 P34913 1/20 0.40
RORC P51449 1/20 0.40
PDK2 Q15119 1/20 0.40
PDK4 Q16654 1/20 0.40

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
SCHEMBL7670109 0.84 PTPN1 (0.49) CES2CES1MLYCDSRD5A2PTPN1
SCHEMBL6229257 0.84 MLYCD (0.54) CES2CES1MLYCDSERPINE1MTOR
SCHEMBL4050666 0.77 MLYCD (0.41) CES2CES1MLYCD
SCHEMBL4732176 0.76 ALDH1A1 (0.54)
SCHEMBL18360376 0.76 KEAP1 (0.46) CES2CES1MLYCDSRD5A2PTPN1
SCHEMBL28102660 0.75 CES2 (0.48) CES2CES1SRD5A2PTPN1GSK3B
SCHEMBL7837974 0.74 MLYCD (0.50) MLYCDPTPN1
SCHEMBL2094862 0.73 SMN1; SMN2 (0.51) CES2CES1MLYCDSRD5A2MTOR
SCHEMBL1978108 0.73 CES2 (0.47) CES2CES1SRD5A2PTPN1GSK3B
SCHEMBL20322973 0.73 SLC6A9 (0.46) CES2CES1MLYCDSRD5A2PTPN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1694658-B1 METHOD FOR THE PRODUCTION OF A THIAZOLO [3,4,5-DE] [4,1]BENZOTHIAZEPINE-TYPE PRODUCT AVENTIS PHARMA SA (FR) 2009-02-25 EP claimed
US-7179909-B2 Process for the manufacture of a product of the thiazolo [3,4,5-de] [4,1]benzothiazepine type AVENTIS PHARMA S.A. (FR) 2007-02-20 US claimed
US-20050165002-A1 Process for the manufacture of a product of the thiazolo [3,4,5-de] [4,1]benzothiazepine type AVENTIS PHARMA S.A. (FR) 2005-07-28 US claimed
US-7179909-B2 Process for the manufacture of a product of the thiazolo [3,4,5-de] [4,1]benzothiazepine type AVENTIS PHARMA S.A. (FR) 2007-02-20 US disclosed
US-20050165002-A1 Process for the manufacture of a product of the thiazolo [3,4,5-de] [4,1]benzothiazepine type AVENTIS PHARMA S.A. (FR) 2005-07-28 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-20050165002-A1 Process for the manufacture of a product of the thiazolo [3,4,5-de] [4,1]benzothiazepine type CYP2S1, CYP3A4, CYP2D6 CES2 1074/4885CES1 778/4885MLYCD 571/4885

“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.