SCHEMBL9949591

SCHEMBL9949591

COc1c(C(=O)O)ccc(C(F)(F)F)c1[S+](C)[O-]

nearest known ligand 0.39

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 2/20 0.39
MAPT P10636 1/20 0.39
NOTUM Q6P988 3/20 0.35
ALDH1A1 P00352 3/20 0.35
HSD17B10 Q99714 3/20 0.35
KDM4E B2RXH2 2/20 0.35
HPGD P15428 2/20 0.35
USP2 O75604 1/20 0.35
CYP2C19 P33261 1/20 0.35
CES2 O00748 1/20 0.34
TMPRSS4 Q9NRS4 1/20 0.33
AKR1C3 P42330 1/20 0.33
AKR1C2 P52895 1/20 0.33
CTSS P25774 1/20 0.33
TAS2R14 Q9NYV8 1/20 0.33
POLB P06746 1/20 0.33
MRGPRX4 Q96LA9 1/20 0.32

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
SCHEMBL417104 0.81 TAS2R14 (0.40) NOTUMALDH1A1HSD17B10KDM4EHPGD
SCHEMBL9995316 0.80 TDP1 (0.46) TDP1MAPTNOTUMALDH1A1HSD17B10
SCHEMBL30122985 0.79 CLCN2 (0.40) NOTUMALDH1A1HSD17B10KDM4EHPGD
SCHEMBL1231290 0.79 HPD (0.43)
SCHEMBL6927688 0.77 TDP1 (0.44) TDP1MAPTNOTUMALDH1A1HSD17B10
SCHEMBL22075502 0.77 TDP1 (0.44) TDP1MAPTNOTUMALDH1A1HSD17B10
SCHEMBL422124 0.77 TAS2R14 (0.46) TDP1MAPTNOTUMALDH1A1HSD17B10
SCHEMBL1231053 0.76 MAPT (0.32) MAPT
SCHEMBL22462322 0.74 CFTR (0.41) MAPTNOTUMALDH1A1HSD17B10KDM4E
SCHEMBL22208473 0.74 TDP1 (0.44) TDP1MAPTNOTUMALDH1A1HSD17B10

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-2658841-B1 PROCESS FOR PREPARING 3-ALKYLSULFINYLBENZOYL DERIVATIVES BAYER IP GMBH (DE) 2017-09-20 EP disclosed
EP-2658841-A1 PROCESS FOR PREPARING 3-ALKYLSULFINYLBENZOYL DERIVATIVES Bayer Intellectual Property GmbH (DE) 2013-11-06 EP disclosed
US-8455657-B2 Process for the preparation of 3-alkylsulfinylbenzoyl derivatives BAYER CROPSCIENCE AG (DE) 2013-06-04 US disclosed
WO-2012089644-A1 PROCESS FOR PREPARING 3-ALKYLSULFINYLBENZOYL DERIVATIVES BAYER CROPSCIENCE AG (DE) 2012-07-05 WO disclosed
US-20120165540-A1 PROCESS FOR THE PREPARATION OF 3-ALKYLSULFINYLBENZOYL DERIVATIVES BAYER CROPSCIENCE AG (DE) 2012-06-28 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-20120165540-A1 PROCESS FOR THE PREPARATION OF 3-ALKYLSULFINYLBENZOYL DERIVATIVES CBR3, CBR1, CYP1B1 TDP1 2575/4885MAPT 4883/4885NOTUM 2324/4885

“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.