SCHEMBL4266552

SCHEMBL4266552

NCCCn1nc2c(c1C(=O)OC(=O)C(F)(F)F)CCc1cnc(-c3cccc([N+](=O)[O-])c3)cc1-2

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CDK2 P24941 3/20 0.37
CCNA2 P20248 2/20 0.37
CCNA1 P78396 2/20 0.37
GABRA1 P14867 1/20 0.37
GABRB2 P47870 1/20 0.37
PDPK1 O15530 1/20 0.35
PLK1 P53350 1/20 0.34
SSTR1 P30872 1/20 0.33
SSTR2 P30874 1/20 0.33
SSTR3 P32745 1/20 0.33
SSTR5 P35346 1/20 0.33
KMT2A Q03164 4/20 0.33
MEN1 O00255 3/20 0.33
SLC6A4 P31645 2/20 0.32
HDAC1 Q13547 1/20 0.32
HDAC2 Q92769 1/20 0.32
HDAC8 Q9BY41 1/20 0.32
SLC6A2 P23975 1/20 0.32
SLC6A3 Q01959 1/20 0.32
POLB P06746 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
Trifluoroacetic Acid SCHEMBL4266548 0.89 GABRA1 (0.40) CDK2CCNA2CCNA1GABRA1GABRB2
SCHEMBL6794533 0.88 CDK2 (0.37) CDK2CCNA2CCNA1PDPK1PLK1
SCHEMBL4264451 0.87 PLK1 (0.35) CDK2PDPK1PLK1
SCHEMBL1658980 0.87 GABRA1 (0.43) CDK2CCNA2CCNA1GABRA1GABRB2
SCHEMBL4267658 0.87 CDK2 (0.37) CDK2CCNA2CCNA1PDPK1PLK1
SCHEMBL6793246 0.86 KCNK3 (0.36) CDK2PDPK1PLK1
SCHEMBL6794716 0.85 PLK1 (0.34) CDK2CCNA2CCNA1PDPK1PLK1
SCHEMBL4444669 0.85 CDK2 (0.38) CDK2CCNA2CCNA1PDPK1PLK1
SCHEMBL4260282 0.85 PLK1 (0.35) CDK2CCNA2CCNA1PDPK1PLK1
SCHEMBL1658126 0.85 PLK1 (0.34) CDK2PDPK1PLK1

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-20040127492-A1 Cyclic pyrazoles for the inhibition of mitogen activated protein kinase-activated protein kinase-2 PHARMACIA CORPORATION 2004-07-01 US claimed
US-9023787-B2 MAPKAP kinase-2 as a specific target for blocking proliferation of P53-defective MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2015-05-05 US disclosed
US-20140037755-A1 Mapkap Kinase-2 as a Specific Target for Blocking Proliferation of P53-Defective Cells MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2014-02-06 US disclosed
US-8440610-B2 Mapkap kinase-2 as a specific target for blocking proliferation of P53-defective cells MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2013-05-14 US disclosed
US-20090010927-A1 Mapkap kinase-2 as a specific target for blocking proliferation of P53-defective cells NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2009-01-08 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 (3 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-20140037755-A1 Mapkap Kinase-2 as a Specific Target for Blocking Proliferation of P53-Defective Cells MAPKAPK2, MAPKAP1, MAP3K2 CDK2 77/4885CCNA2 270/4885CCNA1 327/4885
US-20040127492-A1 Cyclic pyrazoles for the inhibition of mitogen activated protein kinase-activated protein kinase-2 MKNK2, MAPKAPK2, MAP3K2 CDK2 29/4885CCNA2 270/4885CCNA1 527/4885
US-20090010927-A1 Mapkap kinase-2 as a specific target for blocking proliferation of P53-defective cells MAPKAPK2, MAPKAP1, MAP3K2 CDK2 77/4885CCNA2 270/4885CCNA1 327/4885

“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.