SCHEMBL181447

SCHEMBL181447

NC1(C(=O)OC2CCCC2)CCCC1

nearest known ligand 0.46

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
CYP2C19 P33261 1/20 0.46
EPHX1 P07099 2/20 0.38
STS P08842 4/20 0.36
CHRM3 P20309 1/20 0.35
CA1 P00915 3/20 0.34
CA2 P00918 3/20 0.34
CA12 O43570 2/20 0.34
CA9 Q16790 2/20 0.34
NAAA Q02083 2/20 0.34
MAPT P10636 1/20 0.34
PRSS1 P07477 1/20 0.33
TPSAB1 Q15661 1/20 0.33
TPSD1 Q9BZJ3 1/20 0.33
TPSG1 Q9NRR2 1/20 0.33
HTT P42858 1/20 0.33
CYP19A1 P11511 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
SCHEMBL3781529 0.98 CYP2C19 (0.49) CYP2C19EPHX1STSCHRM3CA1
SCHEMBL7900879 0.96 CYP2C19 (0.42) CYP2C19EPHX1STSCHRM3CA1
SCHEMBL2706509 0.94 CYP2C19 (0.43) CYP2C19EPHX1STSCHRM3CA1
Hydrochloric Acid SCHEMBL28854896 0.92 CYP2C19 (0.43) CYP2C19EPHX1STSCHRM3CA1
SCHEMBL10072546 0.85 CYP2C19 (0.38) CYP2C19EPHX1CA1CA2CA12
SCHEMBL181314 0.78 CYP2D6 (0.44) CYP2C19STS
SCHEMBL5493739 0.77 CYP2C19 (0.52) CYP2C19EPHX1CHRM3CA1CA2
SCHEMBL9485096 0.77 CYP2C19 (0.52) CYP2C19EPHX1CHRM3CA1CA2
SCHEMBL15384219 0.75 CYP2C19 (0.46) CYP2C19EPHX1CHRM3CA1CA2
SCHEMBL16086282 0.74 CYP2C19 (0.48) CYP2C19EPHX1CHRM3CA1CA2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9636409-B2 Enzyme and receptor modulation using covalent conjugates of alpha,alpha-disubstituted glycine esters GLAXOSMITHKLINE INTELLECTUAL PROPERTY DEVELOPMENT LIMITED (GB) 2017-05-02 US disclosed
US-9636409-B2 Enzyme and receptor modulation using covalent conjugates of alpha,alpha-disubstituted glycine esters GLAXOSMITHKLINE INTELLECTUAL PROPERTY DEVELOPMENT LIMITED (GB) 2017-05-02 US disclosed
US-9636409-B2 Enzyme and receptor modulation using covalent conjugates of alpha,alpha-disubstituted glycine esters GLAXOSMITHKLINE INTELLECTUAL PROPERTY DEVELOPMENT LIMITED (GB) 2017-05-02 US disclosed
EP-2580193-B1 BENZAMIDE DERIVATIVES AND THEIR USE AS HSP90 INHIBTORS CHROMA THERAPEUTICS LTD (GB) 2016-07-20 EP disclosed
US-20160193200-A1 BENZAMIDE DERIVATIVES AND THEIR USE AS HSP90 INHIBTORS CHROMA THERAPEUTICS LTD. (GB) 2016-07-07 US disclosed
US-20160151509-A1 ENZYME AND RECEPTOR MODULATION GLAXOSMITHKLINE IP DEV LTD (GB) 2016-06-02 US disclosed
US-20160151509-A1 ENZYME AND RECEPTOR MODULATION GLAXOSMITHKLINE IP DEV LTD (GB) 2016-06-02 US disclosed
US-20160151509-A1 ENZYME AND RECEPTOR MODULATION GLAXOSMITHKLINE IP DEV LTD (GB) 2016-06-02 US disclosed
US-9321718-B2 Benzamide derivatives and their use as HSP90 inhibtors CHROMA THERAPEUTICS LTD. (GB) 2016-04-26 US disclosed
CN-103068799-B Benzamide derivatives as HSP90 inhibitors and uses thereof CHROMA THERAPEUTICS LTD 2014-09-03 CN disclosed
US-20110034520-A1 Inhibitors of P38 Map Kinase MACROPHAGE PHARMA LIMITED (GB) 2011-02-10 US disclosed
US-20100317865-A1 ENZYME AND RECEPTOR MODULATION c/o Chroma Therapeutics Ltd. (GB) 2010-12-16 US disclosed
US-20100317865-A1 ENZYME AND RECEPTOR MODULATION c/o Chroma Therapeutics Ltd. (GB) 2010-12-16 US disclosed
US-20100317865-A1 ENZYME AND RECEPTOR MODULATION c/o Chroma Therapeutics Ltd. (GB) 2010-12-16 US disclosed
WO-2010097586-A1 ENZYME INHIBITORS CHROMA THERAPEUTICS LTD. (GB) 2010-09-02 WO disclosed
WO-2010097586-A1 ENZYME INHIBITORS CHROMA THERAPEUTICS LTD. (GB) 2010-09-02 WO disclosed
WO-2009141575-A1 INHIBITORS OF PLK CHROMA THERAPEUTICS LTD. (GB) 2009-11-26 WO disclosed
WO-2009141575-A1 INHIBITORS OF PLK CHROMA THERAPEUTICS LTD. (GB) 2009-11-26 WO disclosed
WO-2009106848-A2 ENZYME AND RECEPTOR MODULATION CHROMA THERAPEUTICS LTD. (GB) 2009-09-03 WO disclosed
WO-2009106844-A1 INHIBITORS OF P38 MAP KINASE CHROMA THERAPEUTICS LTD. (GB) 2009-09-03 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 (4 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-20160193200-A1 BENZAMIDE DERIVATIVES AND THEIR USE AS HSP90 INHIBTORS HSP90AB1, HSP90AA1, HSP90AB2P CYP2C19 878/4885EPHX1 3213/4885STS 1762/4885
US-20110034520-A1 Inhibitors of P38 Map Kinase MAPK3, MAPK1, MAPKAPK3 CYP2C19 767/4885EPHX1 656/4885STS 1013/4885
US-20160151509-A1 ENZYME AND RECEPTOR MODULATION CES1, GLRB, GLRA1 CYP2C19 845/4885EPHX1 166/4885STS 556/4885
US-20100317865-A1 ENZYME AND RECEPTOR MODULATION CES1, GLRB, GLRA1 CYP2C19 845/4885EPHX1 166/4885STS 556/4885

“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.