SCHEMBL93218

SCHEMBL93218

CCCCCCCCCCC(Oc1ccc([N+](=O)[O-])cc1)C(=O)O

nearest known ligand 0.56

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CTRC Q99895 1/20 0.56
MGLL Q99685 2/20 0.53
MAPT P10636 2/20 0.51
L3MBTL1 Q9Y468 1/20 0.51
CRHBP P24387 1/20 0.49
CRHR2 Q13324 1/20 0.49
BCL9 O00512 1/20 0.48
CTNNB1 P35222 1/20 0.48
PPARA Q07869 5/20 0.47
PPARG P37231 5/20 0.46
ALDH2 P05091 1/20 0.45
PTGES O14684 1/20 0.44
ALOX5 P09917 1/20 0.44
ALDH1A1 P00352 2/20 0.44
HTR2A P28223 1/20 0.43

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
SCHEMBL7255831 1.00 CTRC (0.56) CTRCMGLLMAPTL3MBTL1CRHBP
SCHEMBL4832122 1.00 CTRC (0.56) CTRCMGLLMAPTL3MBTL1CRHBP
SCHEMBL1139037 0.95 MGLL (0.51) CTRCMGLLMAPTL3MBTL1CRHBP
SCHEMBL655939 0.89 PPARG (0.57) MGLLMAPTL3MBTL1CRHBPCRHR2
SCHEMBL7733755 0.88 MGLL (0.52) CTRCMGLLMAPTL3MBTL1CRHBP
SCHEMBL31144647 0.87 CTRC (0.63) CTRCPPARAPPARGALDH2PTGES
Hydrochloric Acid SCHEMBL8101674 0.87 MGLL (0.51) CTRCMGLLMAPTL3MBTL1CRHBP
SCHEMBL9642671 0.87 MGLL (0.54) CTRCMGLLMAPTL3MBTL1CRHBP
SCHEMBL9797409 0.87 MAPT (0.61) CTRCMGLLMAPTL3MBTL1CRHBP
SCHEMBL29519229 0.85 MGLL (0.55) CTRCMGLLMAPTL3MBTL1CRHBP

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2611912-B1 NOVEL MONOOXYGENASE VARIANTS BRAIN BIOTECHNOLOGY RES & INFORMATION NETWORK AG (DE) 2016-11-02 EP disclosed
US-9322001-B2 Cytochrome P450 oxygenases CALIFORNIA INSTITUTE OF TECHNOLOGY (US) 2016-04-26 US disclosed
US-20140322792-A1 CYTOCHROME P450 OXYGENASES THE CALIFORNIA INSTITUTE OF TECHNOLOGY (US) 2014-10-30 US disclosed
US-8722371-B2 Cytochrome P450 oxygenases CALIFORNIA INSTITUTE OF TECHNOLOGY (US) 2014-05-13 US disclosed
US-8603949-B2 Libraries of optimized cytochrome P450 enzymes and the optimized P450 enzymes CALIFORNIA INSTITUTE OF TECHNOLOGY (US) 2013-12-10 US disclosed
US-20130288324-A1 CYTOCHROME P450 OXYGENASES THE CALIFORNIA INSTITUTE OF TECHNOLOGY (US) 2013-10-31 US disclosed
EP-2611912-A2 NOVEL MONOOXYGENASE VARIANTS B.R.A.I.N. Biotechnology Research and Information Network AG (DE) 2013-07-10 EP disclosed
US-8367386-B2 Cytochrome P450 oxygenases CALIFORNIA INSTITUTE OF TECHNOLOGY (US) 2013-02-05 US disclosed
US-20120184015-A1 CYTOCHROME P450 OXYGENASES THE CALIFORNIA INSTITUTE OF TECHNOLOGY (US) 2012-07-19 US disclosed
WO-2012028709-A2 NOVEL MONOOXYGENASE VARIANTS B.R.A.I.N. BIOTECHNOLOGY RESEARCH AND INFORMATION NETWORK AG (DE) 2012-03-08 WO disclosed
EP-2426198-A1 Cytochrome P450 monooxygenase variants B.R.A.I.N. Biotechnology Research And Information Network AG (DE) 2012-03-07 EP disclosed
US-8076114-B2 Cytochrome P450 oxygenases CALIFORNIA INSTITUTE OF TECHNOLOGY (US) 2011-12-13 US disclosed
US-20100248327-A1 CYTOCHROME P450 OXYGENASES CALIFORNIA INSTITUTE OF TECHNOLOGY (US) 2010-09-30 US disclosed
US-7691616-B2 Enzymatic polypeptide for use in the oxidation of alkanes and alkenes of eight or less carbons and are resistant to organic solvents CALIFORNIA INSTITUTE OF TECHNOLOGY (US) 2010-04-06 US disclosed
US-20080293928-A1 Cytochrom P450 oxygenases CALIFORNIA INSTITUTE OF TECHNOLOGY 2008-11-27 US disclosed
US-7226768-B2 Enzymetic polypeptide for use in the oxidation of alkanes and alkenes of eight or less carbons THE CALIFORNIA INSTITUTE OF TECHNOLOGY (US) 2007-06-05 US disclosed
US-20050059045-A1 Labraries of optimized cytochrome P450 enzymes and the optimized P450 enzymes CALIFORNIA INSITUTE OF TECHNOLOGY 2005-03-17 US disclosed
US-20030100744-A1 Enzymetic polypeptide for use in the oxidation of alkanes and alkenes of eight or less carbons CALIFORNIA INSTITUTE OF TECHNOLOGY 2003-05-29 US disclosed