SCHEMBL16832016

SCHEMBL16832016

C=CCN(C(=O)O)c1cccc(C)c1[N+](=O)[O-]

nearest known ligand 0.46

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.46
TDP1 Q9NUW8 2/20 0.46
TSHR P16473 2/20 0.42
HPGD P15428 3/20 0.39
POLB P06746 2/20 0.39
L3MBTL1 Q9Y468 1/20 0.38
KDM4E B2RXH2 3/20 0.36
KMT2A Q03164 5/20 0.36
LMNA P02545 2/20 0.36
HTT P42858 1/20 0.36
MEN1 O00255 4/20 0.36
MAPT P10636 2/20 0.36
MAPK1 P28482 1/20 0.36
PKM P14618 1/20 0.35
BMP1 P13497 1/20 0.35
TRPM8 Q7Z2W7 1/20 0.35
KAT2B Q92831 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.35

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
SCHEMBL16832014 1.00 ALDH1A1 (0.46) ALDH1A1TDP1TSHRHPGDPOLB
SCHEMBL22032208 0.87 ALDH1A1 (0.44) ALDH1A1TDP1TSHRHPGDPOLB
SCHEMBL20268519 0.83 ALDH1A1 (0.51) ALDH1A1TDP1TSHRHPGDPOLB
SCHEMBL16831613 0.83 ALDH1A1 (0.40) ALDH1A1TDP1TSHRHPGDPOLB
SCHEMBL11498178 0.80 TRPM8 (0.53) ALDH1A1TSHRKDM4EKMT2ALMNA
SCHEMBL9543595 0.78 KDM4E (0.50) ALDH1A1TSHRL3MBTL1KDM4EKMT2A
SCHEMBL22032176 0.74 HPGD (0.38) ALDH1A1TDP1TSHRHPGDPOLB
SCHEMBL2056581 0.72 TDP1 (0.64) ALDH1A1TDP1TSHRHPGDPOLB
SCHEMBL28113776 0.70 ALDH1A1 (0.67) ALDH1A1TDP1TSHRHPGDPOLB
SCHEMBL2566822 0.70 ALDH1A1 (0.56) ALDH1A1TDP1TSHRHPGDPOLB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20190002454-A1 NRF2 Regulators GLAXOSMITHKLINE IP DEV LTD (GB) 2019-01-03 US disclosed
US-10144731-B2 Nrf2 regulators GLAXOSMITHKLINE INTELLECTUAL PROPERTY DEVELOPMENT LIMITED (GB) 2018-12-04 US disclosed
US-20160318917-A1 NRF2 REGULATORS ASTEX THERAPEUTICS LIMITED (GB) 2016-11-03 US disclosed
EP-3083614-A1 NRF2 REGULATORS GlaxoSmithKline Intellectual Property Development Limited (GB) 2016-10-26 EP disclosed
WO-2015092713-A1 NRF2 REGULATORS GLAXOSMITHKLINE INTELLECTUAL PROPERTY DEVELOPMENT LIMITED (GB) 2015-06-25 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 (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-20190002454-A1 NRF2 Regulators NFE2L2, KEAP1, NQO1 ALDH1A1 799/4885TDP1 4359/4885TSHR 2353/4885
US-20160318917-A1 NRF2 REGULATORS NFE2L2, KEAP1, NQO1 ALDH1A1 799/4885TDP1 4359/4885TSHR 2353/4885
US-10144731-B2 Nrf2 regulators NFE2L2, KEAP1, NQO1 ALDH1A1 799/4885TDP1 4359/4885TSHR 2353/4885

“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.