SCHEMBL6794533

SCHEMBL6794533

NCCCn1nc2c(c1C(=O)OC(=O)C(F)(F)F)CCc1cnc(-c3cccc(C(F)(F)F)c3)cc1-2

nearest known ligand 0.37

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CDK2 P24941 2/20 0.37
PLK1 P53350 2/20 0.37
CCNA2 P20248 1/20 0.37
CCNA1 P78396 1/20 0.37
KCNK3 O14649 4/20 0.35
ITGB3 P05106 5/20 0.35
ITGA2B P08514 5/20 0.35
PDPK1 O15530 1/20 0.35
S1PR1 P21453 2/20 0.34
PIK3CD O00329 1/20 0.33
PIK3CA P42336 1/20 0.33
PIK3CG P48736 1/20 0.33
KMO O15229 1/20 0.33
GRIN2B Q13224 2/20 0.33
HDAC1 Q13547 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
SCHEMBL4260282 0.92 PLK1 (0.35) CDK2PLK1CCNA2CCNA1KCNK3
SCHEMBL4267658 0.89 CDK2 (0.37) CDK2PLK1CCNA2CCNA1KCNK3
SCHEMBL6793246 0.89 KCNK3 (0.36) CDK2PLK1KCNK3PDPK1
Trifluoroacetic Acid SCHEMBL6794531 0.88 KMO (0.39) CDK2PLK1CCNA2CCNA1KCNK3
SCHEMBL4264451 0.88 PLK1 (0.35) CDK2PLK1PDPK1GRIN2B
SCHEMBL6794716 0.88 PLK1 (0.34) CDK2PLK1CCNA2CCNA1KCNK3
SCHEMBL4266552 0.88 CDK2 (0.37) CDK2PLK1CCNA2CCNA1PDPK1
SCHEMBL4444669 0.88 CDK2 (0.38) CDK2PLK1CCNA2CCNA1PDPK1
SCHEMBL1655237 0.88 PLK1 (0.36) CDK2PLK1CCNA2CCNA1PDPK1
SCHEMBL1658126 0.87 PLK1 (0.34) CDK2PLK1PDPK1

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-20040127492-A1 Cyclic pyrazoles for the inhibition of mitogen activated protein kinase-activated protein kinase-2 PHARMACIA CORPORATION 2004-07-01 US claimed

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-20040127492-A1 Cyclic pyrazoles for the inhibition of mitogen activated protein kinase-activated protein kinase-2 MKNK2, MAPKAPK2, MAP3K2 CDK2 29/4885PLK1 101/4885CCNA2 270/4885

“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.