SCHEMBL21392031

SCHEMBL21392031

Cn1cc(CNC(=O)O)c2ccc(-c3ccncc3)cc21

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NR4A2 P43354 1/20 0.49
HDAC8 Q9BY41 1/20 0.42
ROCK2 O75116 4/20 0.41
PRKACA P17612 4/20 0.41
GSK3A P49840 4/20 0.41
PRKCD Q05655 4/20 0.41
ROCK1 Q13464 4/20 0.41
CDC42BPA Q5VT25 4/20 0.41
CDK1 P06493 3/20 0.41
CDK2 P24941 3/20 0.41
CSNK1D P48730 3/20 0.41
CDK5 Q00535 3/20 0.41
RPS6KA5 O75582 3/20 0.41
MAP4K4 O95819 3/20 0.41
GSK3B P49841 3/20 0.41
PRKX P51817 3/20 0.41
DYRK1A Q13627 3/20 0.41
PRKG1 Q13976 3/20 0.41
PKN2 Q16513 3/20 0.41
CLK4 Q9HAZ1 3/20 0.41

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
SCHEMBL18509447 0.81 NR4A2 (0.47) NR4A2HDAC8CHEK1NR1D1CAPN1
SCHEMBL19871248 0.79 ALDH1A1 (0.46) NR4A2HDAC8ROCK2PRKACAGSK3A
SCHEMBL19872791 0.78 RXRA (0.43) NR4A2HDAC8ROCK2PRKACAGSK3A
SCHEMBL24143779 0.76 NR1D1 (0.50) NR4A2HDAC8GSK3BDYRK1ACHEK1
SCHEMBL24143036 0.76 HTR2A (0.54) NR4A2GSK3BDYRK1ACHEK1NR1D1
SCHEMBL11657252 0.73 NR4A2 (0.58) NR4A2ROCK2PRKACAGSK3APRKCD
SCHEMBL10474583 0.73 CAPN1 (0.65) NR4A2ROCK2PRKACAGSK3APRKCD
SCHEMBL19872648 0.73 NR4A2 (0.46) NR4A2HDAC8ROCK2PRKACAGSK3A
SCHEMBL20935033 0.72 NR4A2 (0.56) NR4A2NR1D1CCNCCDK8CNR1
SCHEMBL24143303 0.71 NR1D1 (0.73) NR1D1

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-11078467-B2 Highly active self-sufficient nitration biocatalysts UNIVERSITY OF FLORIDA RESEARCH FOUNDATION, INCORPORATED (US) 2021-08-03 US disclosed
US-20190292527-A1 HIGHLY ACTIVE SELF-SUFFICIENT NITRATION BIOCATALYSTS UNIVERSITY OF FLORIDA RESEARCH FOUNDATION, INCORPORATED (US) 2019-09-26 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-11078467-B2 Highly active self-sufficient nitration biocatalysts POR, CYP4F3, CBR3 NR4A2 2797/4885HDAC8 4050/4885ROCK2 2297/4885
US-20190292527-A1 HIGHLY ACTIVE SELF-SUFFICIENT NITRATION BIOCATALYSTS POR, CYP4F3, CBR3 NR4A2 2797/4885HDAC8 4050/4885ROCK2 2297/4885

“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.