SCHEMBL4393400

SCHEMBL4393400

CC(CO)NCC(=O)c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GSK3B P49841 1/20 0.51
RAB9A P51151 2/20 0.48
NPC1 O15118 1/20 0.48
TP53 P04637 1/20 0.48
SMN1; SMN2 Q16637 1/20 0.48
MAPK1 P28482 1/20 0.47
ADRB2 P07550 1/20 0.47
ADRB1 P08588 1/20 0.47
ADRB3 P13945 1/20 0.47
CES1 P23141 1/20 0.46
ALDH1A1 P00352 2/20 0.45
ALOX12 P18054 1/20 0.45
CA1 P00915 2/20 0.45
CA2 P00918 2/20 0.45
TDP1 Q9NUW8 1/20 0.45
MMP8 P22894 1/20 0.45
PKM P14618 1/20 0.45
MEN1 O00255 2/20 0.44
KMT2A Q03164 2/20 0.44
TSHR P16473 1/20 0.44

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
SCHEMBL4398994 0.80 KDM4E (0.47) RAB9ANPC1ADRB2ADRB1ADRB3
SCHEMBL2294992 0.79 ALDH1A1 (0.54) GSK3BRAB9ANPC1TP53SMN1; SMN2
SCHEMBL2296494 0.79 ALDH1A1 (0.54) GSK3BRAB9ANPC1TP53SMN1; SMN2
SCHEMBL2294987 0.79 ALDH1A1 (0.54) GSK3BRAB9ANPC1TP53SMN1; SMN2
SCHEMBL255269 0.78 GSK3B (0.61) GSK3BNPC1SMN1; SMN2MAPK1CES1
SCHEMBL4472065 0.75 SMN1; SMN2 (0.58) GSK3BNPC1SMN1; SMN2MAPK1CES1
SCHEMBL2293183 0.75 GSK3B (0.57) GSK3BMAPK1CES1ALDH1A1CA1
SCHEMBL11510574 0.75 GSK3B (0.71) GSK3BMAPK1CES1ALDH1A1CA1
SCHEMBL9450938 0.75 TSHR (0.56) RAB9ANPC1SMN1; SMN2ALDH1A1CA1
SCHEMBL255479 0.74 GSK3B (0.61) GSK3BMAPK1CES1ALDH1A1CA1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8188150-B2 Use of beta-aminoalcohols in the treatment of inflammatory disorders and pain BIOCOPEA LIMITED (GB) 2012-05-29 US disclosed
US-20090306216-A1 Use of Beta-Aminoalcohols in the Treatment of Inflammatory Disorders and Pain BIOCOPEA LIMITED (GB) 2009-12-10 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 (1 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-20090306216-A1 Use of Beta-Aminoalcohols in the Treatment of Inflammatory Disorders and Pain OPRL1, HRH3, NR1H2 GSK3B 1958/4885RAB9A 3945/4885NPC1 1313/4885

“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.