SCHEMBL129604

SCHEMBL129604

[CH2]CC(C)C(=O)OCC(C)C

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 5/20 0.50
ALDH1A1 P00352 3/20 0.41
SMN1; SMN2 Q16637 2/20 0.34
TDP1 Q9NUW8 2/20 0.33
L3MBTL1 Q9Y468 1/20 0.33
RAB9A P51151 1/20 0.33
P2RX4 Q99571 1/20 0.33
MAPT P10636 2/20 0.32
KDM4E B2RXH2 1/20 0.32
MAPK1 P28482 1/20 0.32
HSD17B10 Q99714 1/20 0.32
MEN1 O00255 1/20 0.32
LMNA P02545 1/20 0.32
CYP3A4 P08684 1/20 0.32
CYP2C9 P11712 1/20 0.32
NFKB1 P19838 1/20 0.32
PTGS1 P23219 1/20 0.32
APEX1 P27695 1/20 0.32
THPO P40225 1/20 0.32
PMP22 Q01453 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
SCHEMBL7218084 0.78 TSHR (0.46) TSHRALDH1A1SMN1; SMN2TDP1L3MBTL1
SCHEMBL127893 0.78
SCHEMBL6744319 0.78 TSHR (0.46) TSHRALDH1A1SMN1; SMN2TDP1L3MBTL1
SCHEMBL6744316 0.78 TSHR (0.46) TSHRALDH1A1SMN1; SMN2TDP1L3MBTL1
SCHEMBL1171356 0.78 TSHR (0.46) TSHRALDH1A1SMN1; SMN2TDP1L3MBTL1
SCHEMBL8954837 0.78 TSHR (0.46) TSHRALDH1A1SMN1; SMN2TDP1L3MBTL1
SCHEMBL9509815 0.77 TSHR (0.42) TSHRALDH1A1SMN1; SMN2RAB9AMAPT
SCHEMBL24242053 0.76 TSHR (0.45) TSHRALDH1A1SMN1; SMN2TDP1L3MBTL1
SCHEMBL6739634 0.76 TSHR (0.45) TSHRALDH1A1SMN1; SMN2TDP1L3MBTL1
SCHEMBL16466729 0.76 TSHR (0.45) TSHRALDH1A1SMN1; SMN2TDP1L3MBTL1

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 108 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9045465-B1 3-heterocyclyl-substituted benzoyl derivatives BASF SE (DE) 2015-06-02 US disclosed
US-8450319-B2 Pyrrolopyridazinone compound UBE INDUSTRIES, LTD. (JP) 2013-05-28 US disclosed
EP-1613607-B1 BENZENESULPHONAMIDE DERIVATIVES AS HERBICIDES OR DESICCANT/DEFOLIANT COMPOUNDS BASF SE (DE) 2013-01-09 EP disclosed
EP-1982986-B1 PYRROLOPYRIDAZINONE COMPOUND AS PDE4 INHIBITOR UBE INDUSTRIES (JP) 2012-03-07 EP disclosed
US-7767624-B2 3-Heterocyclyl substituted benzoic acid derivatives BASF AKTIENGESELLSCHAFT (DE) 2010-08-03 US disclosed
US-7741485-B2 Benzenesulphonamide derivatives as herbicides or desiccant/defoliant compounds BASF AKTIENGESELLSCHAFT (DE) 2010-06-22 US disclosed
US-7608564-B2 3-heterocyclyl-substituted benzoyl derivatives BASF AKTIENGESELLSCHAFT (DE) 2009-10-27 US disclosed
US-20090036453-A1 Pyrrolopyridazinone Compound UBE INDUSTRIES, LTD. (JP) 2009-02-05 US disclosed
EP-1982986-A1 PYRROLOPYRIDAZINONE COMPOUND Ube Industries, Ltd. (JP) 2008-10-22 EP disclosed
US-20080039327-A1 Herbicide; in crops such as wheat, rice, maize, soybeans and cotton they act against broad-leaved weeds and grass weeds without damaging the crop plants; compounds are based on 3-(5,5-disubstituted 2-isoxazolin-3-yl)benzoic acid, esters, thioesters and pyrazolyl ketones thereof DEYN WOLFGANG V 2008-02-14 US disclosed
WO-1998031681-A1 3-HETEROCYCLYL-SUBSTITUTED BENZOYL DERIVATIVES BASF AKTIENGESELLSCHAFT (DE) 1998-07-23 WO disclosed
WO-1998031682-A1 4-(3-HETEROCYCLYL-1-BENZOYL)PYRAZOLES AND THEIR USE AS HERBICIDES BASF AKTIENGESELLSCHAFT (DE) 1998-07-23 WO disclosed
EP-0851858-A1 SUBSTITUTED 2-PHENYLPYRIDINES AS HERBICIDES BASF AKTIENGESELLSCHAFT (DE) 1998-07-08 EP disclosed
WO-1998027090-A2 SUBSTITUTED PYRAZOLE-3-YL BENZAZOLES BASF AKTIENGESELLSCHAFT (DE) 1998-06-25 WO disclosed
WO-1998020000-A2 SUBSTITUTED 3-BENZYLPYRAZOLES BASF AKTIENGESELLSCHAFT (DE) 1998-05-14 WO disclosed
WO-1998012182-A1 1-SULFONYL-3-PHENYLPYRAZOLES AND THEIR USE AS HERBICIDES AND FOR DESICCATING OR DEFOLIATING PLANTS BASF AKTIENGESELLSCHAFT (DE) 1998-03-26 WO disclosed
WO-1998007700-A1 SUBSTITUTED 2-PHENYLPYRIDINE AS HERBICIDE BASF AKTIENGESELLSCHAFT (DE) 1998-02-26 WO disclosed
WO-1998007720-A1 SUBSTITUTED 2-ARYLPYRIDINE AS HERBICIDE BASF AKTIENGESELLSCHAFT (DE) 1998-02-26 WO disclosed
WO-1997015559-A1 SUBSTITUTED 4,5-DI(TRIFLUOROMETHYL)PYRAZOLES AND THEIR USE AS HERBICIDES AND FOR DESICCATING/DEFOLIATING PLANTS BASF AKTIENGESELLSCHAFT (DE) 1997-05-01 WO disclosed
WO-1997011059-A1 SUBSTITUTED 2-PHENYLPYRIDINES AS HERBICIDES BASF AKTIENGESELLSCHAFT (DE) 1997-03-27 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 (2 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-20090036453-A1 Pyrrolopyridazinone Compound CBR3, CBR1, CYC1 TSHR 1420/4885ALDH1A1 580/4885SMN1; SMN2 4613/4885
US-20080039327-A1 Herbicide; in crops such as wheat, rice, maize, soybeans and cotton they act against broad-leaved weeds and grass weeds without damaging the crop plants; compounds are based on 3-(5,5-disubstituted 2-isoxazolin-3-yl)benzoic acid, esters, thioesters and pyrazolyl ketones thereof CBR3, CBR1, GLRX3 TSHR 138/4885ALDH1A1 3343/4885SMN1; SMN2 4571/4885

“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.