SCHEMBL1231027

SCHEMBL1231027

COc1c(C(=O)O)ccc(C(F)(F)F)c1SC

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 2/20 0.41
MAPT P10636 1/20 0.41
NOTUM Q6P988 3/20 0.36
ALDH1A1 P00352 3/20 0.36
HSD17B10 Q99714 3/20 0.36
KDM4E B2RXH2 2/20 0.36
HPGD P15428 2/20 0.36
USP2 O75604 1/20 0.36
CYP2C19 P33261 1/20 0.36
TMPRSS4 Q9NRS4 1/20 0.34
AKR1C3 P42330 1/20 0.34
AKR1C2 P52895 1/20 0.34
POLB P06746 1/20 0.34
TAS2R14 Q9NYV8 1/20 0.34
CTSS P25774 1/20 0.34
KCNK2 O95069 1/20 0.34
KCNK10 P57789 1/20 0.34
ASPH Q12797 1/20 0.33
MRGPRX4 Q96LA9 1/20 0.33
RXRA P19793 1/20 0.33

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
SCHEMBL1234811 0.87 CFTR (0.42) TDP1MAPTNOTUMALDH1A1KDM4E
SCHEMBL9995316 0.82 TDP1 (0.46) TDP1MAPTNOTUMALDH1A1HSD17B10
SCHEMBL6927688 0.80 TDP1 (0.44) TDP1MAPTNOTUMALDH1A1HSD17B10
SCHEMBL22075502 0.80 TDP1 (0.44) TDP1MAPTNOTUMALDH1A1HSD17B10
SCHEMBL1230305 0.80 NOTUM (0.39) NOTUMALDH1A1HSD17B10KDM4EHPGD
SCHEMBL412257 0.80 TAS2R14 (0.42) NOTUMALDH1A1HSD17B10KDM4EHPGD
SCHEMBL422124 0.80 TAS2R14 (0.46) TDP1MAPTNOTUMALDH1A1HSD17B10
SCHEMBL29276544 0.78 KDM4E (0.42) NOTUMALDH1A1HSD17B10KDM4EHPGD
SCHEMBL21192829 0.78 CLCN2 (0.42) NOTUMALDH1A1HSD17B10KDM4EHPGD
SCHEMBL8491961 0.77 NOTUM (0.41) NOTUMALDH1A1HSD17B10KDM4EHPGD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2475646-B1 4-(3-ALKYLTHIOBENZOYL)PYRAZOLES AND THEIR USE AS HERBICIDES BAYER IP GMBH (DE) 2017-06-21 EP disclosed
EP-2816896-B1 HERBICIDALLY ACTIVE SULFINIMIDOYL- AND SULFONIMIDOYLBENZOYL DERIVATIVES BAYER IP GMBH (DE) 2016-09-07 EP disclosed
EP-2817296-B1 HERBICIDALLY ACTIVE 3-(SULFIN-/SULFONIMIDOYL)-BENZAMIDES BAYER IP GMBH (DE) 2016-08-31 EP disclosed
US-9167819-B2 Herbicidal 3-(sulfin-/sulfonimidoyl)-benzamides BAYER INTELLECTUAL PROPERTY GMBH (DE) 2015-10-27 US disclosed
US-9156784-B2 Herbicidal sulfinimidoyl- and sulfonimidoyl benzoyl derivatives BAYER INTELLECTUAL PROPERTY GMBH (DE) 2015-10-13 US disclosed
US-20150031536-A1 HERBICIDAL SULFINIMIDOYL- AND SULFONIMIDOYL BENZOYL DERIVATIVES BAYER CROPSCIENCE AKTIENGESELLSCHAFT (DE) 2015-01-29 US disclosed
EP-2817296-A1 HERBICIDAL 3 - ( SULFIN- /SULFONIMIDOYL) - BENZAMIDES Bayer Intellectual Property GmbH (DE) 2014-12-31 EP disclosed
EP-2816896-A1 HERBICIDAL SULFINIMIDOYL- AND SULFONIMIDOYL BENZOYL DERIVATIVES Bayer Intellectual Property GmbH (DE) 2014-12-31 EP disclosed
WO-2013124230-A1 HERBICIDAL SULFINIMIDOYL- AND SULFONIMIDOYL BENZOYL DERIVATIVES BAYER INTELLECTUAL PROPERTY GMBH (DE) 2013-08-29 WO disclosed
WO-2013124228-A1 HERBICIDAL 3 - ( SULFIN- /SULFONIMIDOYL) - BENZAMIDES BAYER INTELLECTUAL PROPERTY GMBH (DE) 2013-08-29 WO disclosed
EP-2459528-B1 2-(3-ALKYLTHIOBENZOYL)CYCLOHEXANEDIONES AND THEIR USE AS HERBICIDES BAYER CROPSCIENCE AG (DE) 2013-05-15 EP disclosed
US-8288319-B2 4-(3-alkylthiobenzoyl)pyrazoles and their use as herbicides BAYER CROPSCIENCE AG (DE) 2012-10-16 US disclosed
EP-2475646-A1 4-(3-ALKYLTHIOBENZOYL)PYRAZOLES AND USE THEREOF AS HERBICIDES Bayer CropScience AG (DE) 2012-07-18 EP disclosed
EP-2459528-A1 2-(3-ALKYLTHIOBENZOYL)CYCLOHEXANEDIONES AND THEIR USE AS HERBICIDES Bayer CropScience AG (DE) 2012-06-06 EP disclosed
US-8193121-B2 2-(3-alkylthiobenzoyl)cyclohexanediones and their use as herbicides BAYER CROPSCIENCE AG (DE) 2012-06-05 US disclosed
US-20110053779-A1 2-(3-ALKYLTHIOBENZOYL)CYCLOHEXANEDIONES AND THEIR USE AS HERBICIDES BAYER CROPSCIENCE AG (DE) 2011-03-03 US disclosed
US-20110045980-A1 4-(3-ALKYLTHIOBENZOYL)PYRAZOLES AND THEIR USE AS HERBICIDES BAYER CROPSCIENCE AG (DE) 2011-02-24 US disclosed
WO-2011012246-A1 4-(3-ALKYLTHIOBENZOYL)PYRAZOLES AND USE THEREOF AS HERBICIDES BAYER CROPSCIENCE AG (DE) 2011-02-03 WO disclosed
WO-2011012247-A1 2-(3-ALKYLTHIOBENZOYL)CYCLOHEXANEDIONES AND THEIR USE AS HERBICIDES BAYER CROPSCIENCE AG (DE) 2011-02-03 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 (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-20110053779-A1 2-(3-ALKYLTHIOBENZOYL)CYCLOHEXANEDIONES AND THEIR USE AS HERBICIDES DDT, CBR3, CYP1B1 TDP1 1678/4885MAPT 4683/4885NOTUM 1410/4885
US-20110045980-A1 4-(3-ALKYLTHIOBENZOYL)PYRAZOLES AND THEIR USE AS HERBICIDES CYP4X1, PRDX4, PRXL2A TDP1 1707/4885MAPT 4199/4885NOTUM 2059/4885
US-20150031536-A1 HERBICIDAL SULFINIMIDOYL- AND SULFONIMIDOYL BENZOYL DERIVATIVES SQOR, PRDX1, PRDX4 TDP1 3457/4885MAPT 4826/4885NOTUM 1475/4885

“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.