SCHEMBL561107

SCHEMBL561107

C#Cc1ccc(CN[C@H](CC(C)C)C(=O)OC2CCCC2)cc1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NPR3 P17342 1/20 0.42
MAPK14 Q16539 3/20 0.40
MAPK13 O15264 1/20 0.40
MAPK12 P53778 1/20 0.40
MAPK11 Q15759 1/20 0.40
CTSK P43235 1/20 0.40
MMP2 P08253 2/20 0.39
MMP9 P14780 2/20 0.39
ANPEP P15144 2/20 0.39
LTA4H P09960 1/20 0.39
LAP3 P28838 1/20 0.39
NPEPPS P55786 1/20 0.39
ERAP2 Q6P179 1/20 0.39
ERAP1 Q9NZ08 1/20 0.39
ACACB O00763 7/20 0.39
CYP19A1 P11511 1/20 0.37
TPSAB1 Q15661 1/20 0.36
TPSD1 Q9BZJ3 1/20 0.36
TPSG1 Q9NRR2 1/20 0.36
ALDH1A1 P00352 1/20 0.36

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
SCHEMBL561106 1.00 NPR3 (0.42) NPR3MAPK14MAPK13MAPK12MAPK11
SCHEMBL3346263 0.89 MAPK14 (0.48) NPR3MAPK14MAPK13MAPK12MAPK11
SCHEMBL3346257 0.89 MAPK14 (0.48) NPR3MAPK14MAPK13MAPK12MAPK11
SCHEMBL14856593 0.86 TPSAB1 (0.49) NPR3MAPK14MAPK13MAPK12MAPK11
SCHEMBL3344769 0.86 ACACB (0.41) ACACBCYP19A1TPSAB1TPSD1TPSG1
SCHEMBL14856518 0.85 NPR3 (0.44) NPR3MAPK14MAPK13MAPK12MAPK11
SCHEMBL14856517 0.85 NPR3 (0.44) NPR3MAPK14MAPK13MAPK12MAPK11
SCHEMBL4076218 0.85 PPID (0.49) NPR3MAPK14MAPK13MAPK12MAPK11
SCHEMBL13153852 0.85 NPR3 (0.44) NPR3MAPK14MAPK13MAPK12MAPK11
SCHEMBL4076211 0.85 PPID (0.49) NPR3MAPK14MAPK13MAPK12MAPK11

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120035251-A1 THIOPHENE INHIBITORS OF IKK-B SERINE-THREONINE PROTEIN KINASE CHROMA THERAPEUTICS LD. (GB) 2012-02-09 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-20120035251-A1 THIOPHENE INHIBITORS OF IKK-B SERINE-THREONINE PROTEIN KINASE IKBKE, IKBKB, NFKBIA NPR3 3745/4885MAPK14 109/4885MAPK13 111/4885

“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.