SCHEMBL4394472

SCHEMBL4394472

CC(CO)NC(C)C(=O)c1cc(O)cc(O)c1

nearest known ligand 0.41

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
CA12 O43570 4/20 0.41
CA1 P00915 4/20 0.41
CA2 P00918 4/20 0.41
CA7 P43166 4/20 0.41
CA9 Q16790 4/20 0.41
CA14 Q9ULX7 4/20 0.41
CA5A P35218 1/20 0.39
KDM4E B2RXH2 1/20 0.36
ALDH1A1 P00352 1/20 0.36
HSD17B10 Q99714 1/20 0.36
NQO2 P16083 2/20 0.36
SLC6A3 Q01959 1/20 0.36
FASN P49327 1/20 0.33
HSP90AB1 P08238 1/20 0.33
BRD4 O60885 1/20 0.33
CYP2B6 P20813 1/20 0.33
POLB P06746 1/20 0.33
CTDSP1 Q9GZU7 1/20 0.33
TDP1 Q9NUW8 1/20 0.33

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
SCHEMBL2958909 0.81 SLC6A3 (0.57) ALDH1A1SLC6A3CYP2B6
SCHEMBL2958907 0.81 SLC6A3 (0.57) ALDH1A1SLC6A3CYP2B6
SCHEMBL2958906 0.81 SLC6A3 (0.57) ALDH1A1SLC6A3CYP2B6
SCHEMBL4394358 0.79 KDM4E (0.57) CA12CA1CA2CA7CA9
SCHEMBL4393402 0.77 PGR (0.46) KDM4EALDH1A1TDP1
SCHEMBL4393537 0.73 CYP2B6 (0.63) ALDH1A1SLC6A3CYP2B6
SCHEMBL4403096 0.72 CA12 (0.41) CA12CA1CA2CA7CA9
SCHEMBL4400381 0.70 ADRB2 (0.47) SLC6A3
SCHEMBL4395908 0.68 ALOX5 (0.46) CA1CA9KDM4EALDH1A1HSD17B10
SCHEMBL4394369 0.67 HTT (0.49) KDM4EALDH1A1HSD17B10POLB

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-20120219592-A1 Use of B-Aminoalcohols in the Treatment of Inflammatory Disorders and Pain BIOCOPEA LIMITED (GB) 2012-08-30 US disclosed
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
EP-1993525-A1 THE USE OF BETA-AMINOALCOHOLS IN THE TREATMENT OF INFLAMMATORY DISORDERS AND PAIN Sosei R&D Ltd. (GB) 2008-11-26 EP disclosed
WO-2007102008-A1 THE USE OF BETA-AMINOALCOHOLS IN THE TREATMENT OF INFLAMMATORY DISORDERS AND PAIN SOSEI R & D LTD. (GB) 2007-09-13 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 (2 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-20120219592-A1 Use of B-Aminoalcohols in the Treatment of Inflammatory Disorders and Pain OPRL1, HRH3, HRH2 CA12 2330/4885CA1 4366/4885CA2 2137/4885
US-20090306216-A1 Use of Beta-Aminoalcohols in the Treatment of Inflammatory Disorders and Pain OPRL1, HRH3, NR1H2 CA12 2138/4885CA1 4127/4885CA2 1799/4885

“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.