SCHEMBL4398906

SCHEMBL4398906

CC(CO)NCC(=O)c1ccc(N)c(C#N)c1

nearest known ligand 0.48

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ADRB2 P07550 4/20 0.48
ADRB1 P08588 2/20 0.48
CYP1A2 P05177 1/20 0.48
CYP3A4 P08684 1/20 0.48
TSHR P16473 1/20 0.48
MAPK1 P28482 1/20 0.48
ADRB3 P13945 1/20 0.48
DPP4 P27487 7/20 0.40
XDH P47989 1/20 0.34
MEN1 O00255 1/20 0.33
KMT2A Q03164 1/20 0.33
MAPK8 P45983 2/20 0.32
MAPK9 P45984 2/20 0.32
MAPK10 P53779 1/20 0.32

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
SCHEMBL9853906 0.77 MAPK1 (0.39) ADRB2ADRB1CYP1A2CYP3A4TSHR
SCHEMBL13974083 0.76 PGR (0.42) ADRB2ADRB1CYP1A2CYP3A4TSHR
SCHEMBL4627874 0.75 ADRB2 (0.78) ADRB2ADRB1CYP1A2CYP3A4TSHR
SCHEMBL11643509 0.75 ADRB2 (0.38) ADRB2ADRB1CYP1A2CYP3A4TSHR
SCHEMBL5165644 0.73 GSK3B (0.54) ADRB2ADRB1CYP1A2CYP3A4TSHR
SCHEMBL10493941 0.73 GSK3B (0.43) ADRB2ADRB1CYP1A2CYP3A4TSHR
SCHEMBL29896948 0.73 GSK3B (0.54) ADRB2ADRB1CYP1A2CYP3A4TSHR
SCHEMBL9821246 0.73 MAPK1 (0.38) ADRB2ADRB1CYP1A2CYP3A4TSHR
SCHEMBL4391321 0.72 HPGD (0.50) TSHRDPP4
SCHEMBL11636886 0.72 ADRB2 (0.42) ADRB2ADRB1CYP1A2CYP3A4TSHR

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 3 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

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 ADRB2 19/4885ADRB1 36/4885CYP1A2 270/4885
US-20090306216-A1 Use of Beta-Aminoalcohols in the Treatment of Inflammatory Disorders and Pain OPRL1, HRH3, NR1H2 ADRB2 7/4885ADRB1 13/4885CYP1A2 260/4885

“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.