SCHEMBL4615407

SCHEMBL4615407

O=C(OCc1ccccc1)C(C(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cn1

nearest known ligand 0.47

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
POLB P06746 1/20 0.47
SMN1; SMN2 Q16637 1/20 0.47
ITGA4 P13612 1/20 0.47
ITGB7 P26010 1/20 0.47
RAB9A P51151 2/20 0.45
NPC1 O15118 2/20 0.45
CYP19A1 P11511 2/20 0.44
CYP11B1 P15538 1/20 0.44
CYP11B2 P19099 1/20 0.44
PKM P14618 1/20 0.43
PPIA P62937 2/20 0.42
RXFP1 Q9HBX9 1/20 0.42
PPIF P30405 1/20 0.42
TDP1 Q9NUW8 1/20 0.42

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
SCHEMBL1645438 0.81 MAPT (0.51) SMN1; SMN2RAB9ANPC1PKM
SCHEMBL4613407 0.79 ELANE (0.43) POLBSMN1; SMN2RAB9ATDP1
SCHEMBL200043 0.78 GABRA5 (0.49) POLBSMN1; SMN2ITGA4ITGB7RAB9A
SCHEMBL1403468 0.78 CYP2C19 (0.55) POLBSMN1; SMN2RAB9ANPC1PKM
SCHEMBL2732414 0.78 MAPT (0.48) SMN1; SMN2RAB9ANPC1PKM
SCHEMBL4615415 0.78 NPC1 (0.42) POLBSMN1; SMN2ITGA4ITGB7RAB9A
SCHEMBL2728552 0.77 CYP1A2 (0.47) POLBSMN1; SMN2RAB9ANPC1TDP1
SCHEMBL2728549 0.77 CYP1A2 (0.47) POLBSMN1; SMN2RAB9ANPC1TDP1
SCHEMBL7421656 0.76 ITGA4 (0.44) ITGA4ITGB7
SCHEMBL12289156 0.75 RAB9A (0.51) ITGA4ITGB7RAB9ANPC1CYP19A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1599477-B1 SULFONAMIDE SUBSTITUTED XANTHINE DERIVATIVES FOR USE AS PEPCK INHIBITORS HOFFMANN LA ROCHE (CH) 2008-01-30 EP disclosed
CN-100361992-C Sulfonamide substituted xanthine derivatives for use as PEPCK inhibitors HOFFMANN LA ROCHE (CH) 2008-01-16 CN disclosed
US-7148229-B2 Sulfonamide substituted xanthine derivatives HOFFMAN-LA ROCHE INC. (US) 2006-12-12 US disclosed
CN-1751044-A Sulfonamide substituted xanthine derivatives for use as PEPCK inhibitors HOFFMANN LA ROCHE (CH) 2006-03-22 CN disclosed
EP-1599477-A1 SULFONAMIDE SUBSTITUTED XANTHINE DERIVATIVES FOR USE AS PEPCK INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2005-11-30 EP disclosed
US-20040192708-A1 Sulfonamide substituted xanthine derivatives DUNTEN PETER W (US) 2004-09-30 US disclosed
WO-2004074288-A1 SULFONAMIDE SUBSTITUTED XANTHINE DERIVATIVES FOR USE AS PEPCK INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2004-09-02 WO 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-20040192708-A1 Sulfonamide substituted xanthine derivatives GYS2, SLC5A1, SLC5A2 POLB 4315/4885SMN1; SMN2 1670/4885ITGA4 4721/4885

“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.