SCHEMBL4871383

SCHEMBL4871383

CC(C)Cc1cc([N+](=O)[O-])cc(I)c1O

nearest known ligand 0.66

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTT P42858 3/20 0.66
MEN1 O00255 3/20 0.66
KMT2A Q03164 3/20 0.66
LMNA P02545 1/20 0.66
POLB P06746 1/20 0.41
L3MBTL1 Q9Y468 2/20 0.40
GALR3 O60755 1/20 0.40
SMN1; SMN2 Q16637 1/20 0.40
ALOX15 P16050 2/20 0.40
ALOX12 P18054 2/20 0.40
GPR35 Q9HC97 4/20 0.39
ALDH1A1 P00352 2/20 0.39
MAPT P10636 2/20 0.38
MAPK1 P28482 2/20 0.38
TDP1 Q9NUW8 2/20 0.38
KDM4E B2RXH2 1/20 0.38
TTR P02766 1/20 0.38
CYP1A2 P05177 1/20 0.38
CYP2C9 P11712 1/20 0.38
HPGD P15428 1/20 0.38

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
SCHEMBL29424516 0.83 GPR35 (0.56) HTTMEN1KMT2ALMNAPOLB
SCHEMBL3172874 0.83 GPR35 (0.56) HTTMEN1KMT2ALMNAPOLB
SCHEMBL25193049 0.82 MEN1 (0.62) HTTMEN1KMT2ALMNAPOLB
SCHEMBL205059 0.81 MEN1 (1.00) HTTMEN1KMT2ALMNAL3MBTL1
SCHEMBL12095462 0.79 MEN1 (0.95) HTTMEN1KMT2ALMNAL3MBTL1
SCHEMBL25183609 0.79 HTT (0.57) HTTMEN1KMT2ALMNAPOLB
SCHEMBL25194959 0.77 HTT (0.64) HTTMEN1KMT2ALMNAPOLB
SCHEMBL27787884 0.77 HTT (0.64) HTTMEN1KMT2ALMNAPOLB
SCHEMBL27787752 0.76 MEN1 (0.62) HTTMEN1KMT2ALMNAPOLB
SCHEMBL25188260 0.76 HTT (0.62) HTTMEN1KMT2ALMNAPOLB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1997803-B1 A TECHNIQUE FOR MODIFICATION OF A BIO-PRODUCT MOLECULE AND APPLICATION OF WEED CONTROL UNIV NANJING AGRICULTURAL (CN) 2018-02-14 EP disclosed
CN-103922990-B A kind of molecular modification of Natural occurring compounds and the method for weeding 南京农业大学 2017-11-07 CN disclosed
US-9468209-B2 Method for eradicating weeds with derivatives of 3-acetyl-5-sec-butyl-4-hydroxy-3-pyrrolin-2-one NANJING AGRICULTURAL UNIVERSITY (CN) 2016-10-18 US disclosed
US-20150141254-A1 METHOD FOR ERADICATING WEEDS WITH DERIVATIVES OF 3-ACETYL-5-SEC-BUTYL-4-HYDROXY-3-PYRROLIN-2-ONE NANJING AGRICULTURAL UNIVERSITY (CN) 2015-05-21 US disclosed
US-8921274-B2 Method for eradicating weeds with derivatives of 3-acetyl-5-sec-butyl-4-hydroxy-3-pyrrolin-2-one NANJING AGRICULTURAL UNIVERSITY (CN) 2014-12-30 US disclosed
CN-103922990-A Method for molecular modification and weed control of biological source compound UNIV NANJING AGRICULTURAL 2014-07-16 CN disclosed
US-20120172226-A1 METHOD FOR ERADICATING WEEDS WITH DERIVATIVES OF 3-ACETYL-5-SEC-BUTYL-4-HYDROXY-3-PYRROLIN-2-ONE Nantong Jiangshan Agrochemical & Cheimcal Limited Liability Co., Ltd. (CN) 2012-07-05 US disclosed
EP-1997803-A1 A TECHNIQUE FOR MODIFICATION OF A BIO-PRODUCT MOLECULE AND APPLICATION OF WEED CONTROL Nanjing Agricultural University (CN) 2008-12-03 EP disclosed
US-20080176748-A1 derived from 3-acetyl-4-hydroxy-5-sec-butylpyrroline-2-ketone, a natural substance, and their potential use in agriculture for weed control NANJING AGRICULTURAL UNIVERSITY (CN) 2008-07-24 US disclosed
CN-101228124-A Molecular modification of biological source compound and method for weeding UNIV NANJING AGRICULTURAL (CN) 2008-07-23 CN 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 (3 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-20120172226-A1 METHOD FOR ERADICATING WEEDS WITH DERIVATIVES OF 3-ACETYL-5-SEC-BUTYL-4-HYDROXY-3-PYRROLIN-2-ONE NOTUM, PGA5, ALG1 HTT 2191/4885MEN1 4041/4885KMT2A 4258/4885
US-20080176748-A1 derived from 3-acetyl-4-hydroxy-5-sec-butylpyrroline-2-ketone, a natural substance, and their potential use in agriculture for weed control HADH, HADHB, ABAT HTT 839/4885MEN1 4881/4885KMT2A 1533/4885
US-20150141254-A1 METHOD FOR ERADICATING WEEDS WITH DERIVATIVES OF 3-ACETYL-5-SEC-BUTYL-4-HYDROXY-3-PYRROLIN-2-ONE NOTUM, HDAC6, PGA5 HTT 2081/4885MEN1 3692/4885KMT2A 3885/4885

“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.