SCHEMBL899647

SCHEMBL899647

CCCCCc1cc([N+](=O)[O-])ccc1O

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.50
TDP1 Q9NUW8 2/20 0.50
SMN1; SMN2 Q16637 2/20 0.49
TP53 P04637 2/20 0.49
TSHR P16473 2/20 0.49
GPR35 Q9HC97 2/20 0.49
HPGD P15428 1/20 0.49
MAPK1 P28482 1/20 0.49
CTSB P07858 1/20 0.48
GAA P10253 2/20 0.47
THRB P10828 1/20 0.47
KCNH2 Q12809 2/20 0.46
ERN1 O75460 1/20 0.45
MEN1 O00255 1/20 0.45
CYP3A4 P08684 1/20 0.45
ALOX5 P09917 1/20 0.45
MAPT P10636 1/20 0.45
TYR P14679 1/20 0.45
ALOX15 P16050 1/20 0.45
HTT P42858 1/20 0.45

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
SCHEMBL899648 1.00 ALDH1A1 (0.50) ALDH1A1TDP1SMN1; SMN2TP53TSHR
SCHEMBL8398671 0.98 TDP1 (0.49) ALDH1A1TDP1SMN1; SMN2TP53TSHR
SCHEMBL28026694 0.98 TDP1 (0.49) ALDH1A1TDP1SMN1; SMN2TP53TSHR
SCHEMBL27556368 0.95 ALDH1A1 (0.51) ALDH1A1TDP1SMN1; SMN2TP53TSHR
SCHEMBL27463698 0.89 SMN1; SMN2 (0.53) ALDH1A1SMN1; SMN2TP53TSHRGPR35
Formaldehyde SCHEMBL27590299 0.86 SMN1; SMN2 (0.50) ALDH1A1SMN1; SMN2TP53TSHRGPR35
SCHEMBL22271648 0.84 ALDH1A1 (0.52) ALDH1A1TDP1TSHRKCNH2MAPT
SCHEMBL4231830 0.83 ALDH1A1 (0.58) ALDH1A1TDP1SMN1; SMN2TP53TSHR
SCHEMBL6549530 0.83 TDP1 (0.50) ALDH1A1TDP1TSHRGAATHRB
SCHEMBL18688890 0.83 TYR (0.57) ALDH1A1TDP1SMN1; SMN2TP53TSHR

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
US-20120083577-A1 Poly(Ethylene Oxide) Functionalization SEEO, INC (US) 2012-04-05 US claimed
US-20210371836-A1 Methods And Compositions Related To Thioesterase Enzymes GENOMATICA, INC. 2021-12-02 US disclosed
US-11021695-B2 Methods and compositions related to thioesterase enzymes GENOMATICA, INC. (US) 2021-06-01 US disclosed
EP-3564345-A1 METHODS AND COMPOSITIONS RELATED TO THIOESTERASE ENZYMES REG Life Sciences, LLC (US) 2019-11-06 EP disclosed
EP-2382285-B1 METHODS AND COMPOSITIONS RELATED TO THIOESTERASE ENZYMES REG LIFE SCIENCES LLC (US) 2019-05-01 EP disclosed
US-20190093089-A1 METHODS AND COMPOSITIONS RELATED TO THIOESTERASE ENZYMES GENOMATICA, INC. 2019-03-28 US disclosed
CN-108118041-A A kind of phospholipase D mutant, recombination engineering bacteria and its preparation method and application 华南理工大学 2018-06-05 CN disclosed
US-9951322-B2 Methods and compositions related to thioesterase enzymes REG Life Sciences, LLC (US) 2018-04-24 US disclosed
US-20170292121-A1 METHODS AND COMPOSITIONS RELATED TO THIOESTERASE ENZYMES AGAIN BIO APS (DK) 2017-10-12 US disclosed
US-9587231-B2 Methods and compositions related to thioesterase enzymes REG Life Sciences, LLC (US) 2017-03-07 US disclosed
US-20160046914-A1 METHODS AND COMPOSITIONS RELATED TO THIOESTERASE ENZYMES GENOMATICA, INC. 2016-02-18 US disclosed
US-9175234-B2 Methods and compositions related to thioesterase enzymes REG Life Sciences, LLC (US) 2015-11-03 US disclosed
US-20120083577-A1 Poly(Ethylene Oxide) Functionalization SEEO, INC (US) 2012-04-05 US disclosed
EP-2382285-A2 METHODS AND COMPOSITIONS RELATED TO THIOESTERASE ENZYMES LS9, Inc. (US) 2011-11-02 EP disclosed
WO-2010075483-A2 METHODS AND COMPOSITIONS RELATED TO THIOESTERASE ENZYMES LS9, INC. (US) 2010-07-01 WO disclosed
US-20100154293-A1 METHODS AND COMPOSITIONS RELATED TO THIOESTERASE ENZYMES AGAIN BIO APS (DK) 2010-06-24 US disclosed
US-4104269-A Methoxymethoxy protected intermediates for photographic dyes POLAROID CORPORATION (US) 1978-08-01 US disclosed
US-4035401-A Intermediates for photographic dyes POLAROID CORPORATION (US) 1977-07-12 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 (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-20190093089-A1 METHODS AND COMPOSITIONS RELATED TO THIOESTERASE ENZYMES LYPLA1, LYPLA2, ACOT7 ALDH1A1 2697/4885TDP1 367/4885SMN1; SMN2 3747/4885
US-11021695-B2 Methods and compositions related to thioesterase enzymes LYPLA1, LYPLA2, ACOT7 ALDH1A1 2697/4885TDP1 367/4885SMN1; SMN2 3747/4885
US-20170292121-A1 METHODS AND COMPOSITIONS RELATED TO THIOESTERASE ENZYMES LYPLA1, LYPLA2, ACOT7 ALDH1A1 2697/4885TDP1 367/4885SMN1; SMN2 3747/4885
US-20100154293-A1 METHODS AND COMPOSITIONS RELATED TO THIOESTERASE ENZYMES LYPLA1, LYPLA2, ACOT7 ALDH1A1 2697/4885TDP1 367/4885SMN1; SMN2 3747/4885

“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.