SCHEMBL4875174

SCHEMBL4875174

CC(C)Oc1c([N+](=O)[O-])cccc1S(N)(=O)=O

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 5/20 0.44
MEN1 O00255 3/20 0.44
CA2 P00918 3/20 0.42
CA9 Q16790 2/20 0.42
F2 P00734 3/20 0.41
PRSS1 P07477 3/20 0.41
PRSS2 P07478 3/20 0.41
PRSS3 P35030 3/20 0.41
TDP1 Q9NUW8 4/20 0.40
MAPT P10636 3/20 0.40
THRB P10828 2/20 0.40
KDM4E B2RXH2 2/20 0.40
HPGD P15428 2/20 0.40
HSD17B10 Q99714 2/20 0.40
ALDH1A1 P00352 2/20 0.40
GRM6 O15303 1/20 0.40
GLA P06280 1/20 0.40
ALOX15 P16050 1/20 0.40
CYP2C19 P33261 1/20 0.40
GRIK1 P39086 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
SCHEMBL15283229 0.78 TDP1 (0.44) KMT2AMEN1TDP1MAPTKDM4E
SCHEMBL1807309 0.78 TDP1 (0.62) KMT2AMEN1CA2CA9F2
SCHEMBL9035103 0.76 TSHR (0.58) KMT2AMEN1TDP1MAPTHSD17B10
SCHEMBL414795 0.76 GPR35 (0.56) KMT2AMEN1CA2CA9F2
SCHEMBL27658438 0.75 HSPB1 (0.48) KMT2AMEN1TDP1MAPTHSD17B10
SCHEMBL28119885 0.75 MAPT (0.50) KMT2AMEN1TDP1MAPTKDM4E
SCHEMBL7694789 0.75 KMT2A (0.45) KMT2AMEN1CA2CA9F2
SCHEMBL2129871 0.74 ALDH1A1 (0.59) KMT2AMEN1TDP1MAPTHPGD
SCHEMBL1548597 0.73 FBP1 (0.45) KMT2AMEN1CA2CA9F2
SCHEMBL370668 0.73 KMT2A (0.70) KMT2AMEN1CA2CA9F2

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-7419967-B2 Sulfonamide inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-09-02 US disclosed
US-20060172936-A1 Sulfonamide inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED 2006-08-03 US disclosed
EP-1086076-B1 SULFONAMIDE INHIBITORS OF ASPARTYL PROTEASE VERTEX PHARMA (US) 2004-12-22 EP disclosed
US-20040097594-A1 Sulfonamide inhibitors of aspartyl protease HALE MICHAEL ROBIN (US) 2004-05-20 US disclosed
US-6613743-B2 Administering to a patient suffering from viral infections a sulfonamides antiviral agents which are aspartyl protease inhibitors VERTEX PHARMACEUTICALS INCORPORATED 2003-09-02 US disclosed
US-20020049201-A1 Sulfonamide inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED 2002-04-25 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 (3 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-20040097594-A1 Sulfonamide inhibitors of aspartyl protease SPINT2, PRSS1, DNPEP KMT2A 860/4885MEN1 4380/4885CA2 409/4885
US-20060172936-A1 Sulfonamide inhibitors of aspartyl protease SPINT2, PRSS1, DNPEP KMT2A 860/4885MEN1 4380/4885CA2 409/4885
US-20020049201-A1 Sulfonamide inhibitors of aspartyl protease SPINT2, PRSS1, DNPEP KMT2A 860/4885MEN1 4380/4885CA2 409/4885

“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.