SCHEMBL4038634

SCHEMBL4038634

C=CC[C@H](NC(=O)OC(C)(C)C)C(C)=O

nearest known ligand 0.46

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 1/20 0.46
CTSK P43235 12/20 0.45
CTSS P25774 7/20 0.43
CA1 P00915 1/20 0.42
CA2 P00918 1/20 0.42
CA7 P43166 1/20 0.42
MAPT P10636 1/20 0.42
CTSL P07711 1/20 0.41
CTSB P07858 1/20 0.41
CYP1A2 P05177 1/20 0.40
CYP2C9 P11712 1/20 0.40
CYP2C19 P33261 1/20 0.40
HTT P42858 1/20 0.40
CYP2D6 P10635 1/20 0.39

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
SCHEMBL4038638 1.00 SMN1; SMN2 (0.46) SMN1; SMN2CTSKCTSSCA1CA2
SCHEMBL7519614 0.87 SMN1; SMN2 (0.44) SMN1; SMN2CTSKCTSSCA1CA2
SCHEMBL20109261 0.87 SMN1; SMN2 (0.47) SMN1; SMN2CTSKCTSSCA1CA2
SCHEMBL16289367 0.87 SMN1; SMN2 (0.49) SMN1; SMN2CTSKCTSSCA1CA2
SCHEMBL212772 0.87 CTSK (0.47) SMN1; SMN2CTSKCTSSCA1CA2
SCHEMBL212773 0.87 CTSK (0.47) SMN1; SMN2CTSKCTSSCA1CA2
SCHEMBL2728681 0.87 CTSK (0.47) SMN1; SMN2CTSKCTSSCA1CA2
SCHEMBL15083313 0.87 SMN1; SMN2 (0.49) SMN1; SMN2CTSKCTSSCA1CA2
SCHEMBL7447397 0.86 SMN1; SMN2 (0.43) SMN1; SMN2CTSKCTSSCA1CA2
SCHEMBL614515 0.85 SMN1; SMN2 (0.48) SMN1; SMN2CTSKCTSSCA1CA2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20150080440-A1 EPOTHILONE DERIVATIVES R-PHARM US OPERATING LLC 2015-03-19 US disclosed
US-8921542-B2 Epothilone derivatives BRISTOL-MYERS SQUIBB COMPANY (US) 2014-12-30 US disclosed
US-20130331564-A1 EPOTHILONE DERIVATIVES R-PHARM US OPERATING LLC 2013-12-12 US disclosed
US-8536327-B2 Epothilone derivatives BRISTOL-MYERS SQUIBB COMPANY (US) 2013-09-17 US disclosed
US-RE43003-E1 Epothilone derivatives BRISTOL-MYERS SQUIBB COMPANY (US) 2011-12-06 US disclosed
EP-1493738-B1 Epothilone derivatives BRISTOL MYERS SQUIBB CO (US) 2009-03-25 EP disclosed
US-20070255055-A1 EPOTHILONE DERIVATIVES R-PHARM US OPERATING LLC 2007-11-01 US disclosed
US-7241755-B2 Epothilone derivatives BRISTOL-MYERS SQUIBB COMPANY (US) 2007-07-10 US disclosed
US-20060287371-A1 E.g., pentamethyl-16-[1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-1-aza-13(Z)-cyclohexadecene-2,6-dione and 4S-[4R*,7S*,8R*,9R*,15R*(E)]]-4,8-dihydroxy-5,5,7,9,13,16-hexamethyl-16-[1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-1-oxa-13-cyclohexadecene-2,6-dione; antiproliferative agents R-PHARM US OPERATING LLC 2006-12-21 US disclosed
US-7125899-B2 Epothilone derivatives BRISTOL-MYERS SQUIBB COMPANY (US) 2006-10-24 US disclosed
EP-1019389-B1 EPOTHILONE DERIVATIVES BRISTOL MYERS SQUIBB CO (US) 2005-11-09 EP disclosed
EP-1531153-A1 Epothilone derivatives BRISTOL-MYERS SQUIBB COMPANY (US) 2005-05-18 EP disclosed
EP-1526133-A1 Epothilone derivatives BRISTOL-MYERS SQUIBB COMPANY (US) 2005-04-27 EP disclosed
EP-1493738-A1 Epothilone derivatives BRISTOL-MYERS SQUIBB COMPANY (US) 2005-01-05 EP disclosed
WO-2003106460-A1 NOVEL INTERLEUKIN-1 BETA CONVERTING ENZYME INHIBITORS THE PROCTER & GAMBLE COMPANY (US) 2003-12-24 WO disclosed
US-20030220295-A1 Microtubule-stabilizing agents useful in the treatment of a variety of cancers R-PHARM US OPERATING LLC 2003-11-27 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 (5 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-20130331564-A1 EPOTHILONE DERIVATIVES EPOR, PTGER1, UQCRB SMN1; SMN2 4082/4885CTSK 3620/4885CTSS 4475/4885
US-20060287371-A1 E.g., pentamethyl-16-[1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-1-aza-13(Z)-cyclohexadecene-2,6-dione and 4S-[4R*,7S*,8R*,9R*,15R*(E)]]-4,8-dihydroxy-5,5,7,9,13,16-hexamethyl-16-[1-methyl-2-(2-methyl-4-thiazolyl)ethenyl]-1-oxa-13-cyclohexadecene-2,6-dione; antiproliferative agents CCNY, TOP2B, TOP2A SMN1; SMN2 2329/4885CTSK 3853/4885CTSS 4466/4885
US-20030220295-A1 Microtubule-stabilizing agents useful in the treatment of a variety of cancers MAPRE1, TUBB3, MAPRE2 SMN1; SMN2 752/4885CTSK 4568/4885CTSS 4131/4885
US-20070255055-A1 EPOTHILONE DERIVATIVES OXER1, NR3C2, NR1H2 SMN1; SMN2 2770/4885CTSK 4830/4885CTSS 4832/4885
US-20150080440-A1 EPOTHILONE DERIVATIVES EPOR, PTGER1, UQCRB SMN1; SMN2 4082/4885CTSK 3620/4885CTSS 4475/4885

“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.