SCHEMBL314611

SCHEMBL314611

CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CS[C@H]1Oc1c(C)ccnc1-c1cccnc1

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP2A6 P11509 4/20 0.37
NTMT1 Q9BV86 1/20 0.33
KDM4E B2RXH2 1/20 0.32
ALDH1A1 P00352 1/20 0.32
MAPT P10636 1/20 0.32
CYP3A4 P08684 3/20 0.32
CYP2C9 P11712 3/20 0.32
CYP2C19 P33261 2/20 0.32
CDC7 O00311 1/20 0.32
DBF4 Q9UBU7 1/20 0.32
TBXA2R P21731 1/20 0.31
TBXAS1 P24557 1/20 0.31
CYP1A2 P05177 2/20 0.31
CYP2E1 P05181 1/20 0.31
CYP2D6 P10635 1/20 0.31
CYP2B6 P20813 1/20 0.31
CYP17A1 P05093 1/20 0.30
PGR P06401 1/20 0.30
AR P10275 1/20 0.30
NOTUM Q6P988 1/20 0.30

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
SCHEMBL3399022 1.00 CYP2A6 (0.37) CYP2A6NTMT1KDM4EALDH1A1MAPT
SCHEMBL315758 0.85 CYP11B1 (0.37) CYP2A6KDM4EALDH1A1MAPTCYP3A4
SCHEMBL315759 0.85 CYP11B1 (0.37) CYP2A6KDM4EALDH1A1MAPTCYP3A4
SCHEMBL315135 0.84 PTPN1 (0.34) NTMT1PTPN1
SCHEMBL3397292 0.84 PTPN1 (0.34) NTMT1PTPN1
SCHEMBL2142166 0.84 ALDH1A1 (0.33) KDM4EALDH1A1MAPTCYP2C9CYP2C19
SCHEMBL2138203 0.84 ALDH1A1 (0.33) KDM4EALDH1A1MAPTCYP2C9CYP2C19
SCHEMBL315036 0.81 CYP2C19 (0.35) CYP2A6ALDH1A1CYP3A4CYP2C19CDC7
SCHEMBL3401136 0.81 CYP2C19 (0.35) CYP2A6ALDH1A1CYP3A4CYP2C19CDC7
SCHEMBL316525 0.81 CYP2A6 (0.34) CYP2A6NTMT1KDM4EALDH1A1MAPT

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-8093394-B2 Derivatives of 5-thioxylopyranose and use of same for treatment LABORATOIRES FOURNIER S.A. (FR) 2012-01-10 US disclosed
EP-2066683-B1 DERIVATIVES OF 5-THIOXYLOPYRANOSE AND USE OF SAME FOR TREATMENT FOURNIER LAB SA (FR) 2010-11-03 EP disclosed
US-20090182013-A1 Derivatives of 5-Thioxylopyranose and Use of Same for Treatment LABORATOIRES FOURNIER S.A. (FR) 2009-07-16 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-20090182013-A1 Derivatives of 5-Thioxylopyranose and Use of Same for Treatment TPMT, PNPO, PPOX CYP2A6 158/4885NTMT1 1613/4885KDM4E 1220/4885

“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.