SCHEMBL1655704

SCHEMBL1655704

NCCCn1nc2c(c1C(=O)O)CCc1cc(OC(=O)C(F)(F)F)c(-c3ccc([N+](=O)[O-])cc3)cc1-2

nearest known ligand 0.32

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
GABRA1 P14867 1/20 0.32
GABRB2 P47870 1/20 0.32
PLK1 P53350 1/20 0.31
KDM1A O60341 1/20 0.31
CDK2 P24941 2/20 0.30
CCNA2 P20248 1/20 0.30
CCNA1 P78396 1/20 0.30
PDPK1 O15530 1/20 0.30

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
SCHEMBL6794069 0.88 PLK1 (0.33) PLK1CDK2PDPK1
SCHEMBL6791714 0.88 BRAF (0.36) PLK1CDK2PDPK1
Trifluoroacetic Acid SCHEMBL1655702 0.88 KDM1A (0.39) GABRA1GABRB2KDM1ACDK2CCNA2
SCHEMBL6791786 0.88 PLK1 (0.32) PLK1CDK2PDPK1
SCHEMBL1655983 0.87 KMT2A (0.35) GABRA1GABRB2CDK2CCNA2CCNA1
SCHEMBL6792883 0.85 PLK1 (0.33) GABRA1GABRB2PLK1CDK2PDPK1
SCHEMBL1655969 0.84 S1PR1 (0.37) PLK1CDK2CCNA2CCNA1PDPK1
SCHEMBL6794891 0.82 RORC (0.34) PLK1CDK2PDPK1
SCHEMBL1658164 0.82 PTGDR2 (0.37)
SCHEMBL6787810 0.80 CDK2 (0.34) PLK1CDK2CCNA2CCNA1PDPK1

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 12 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-20120252737-A1 Methods for Diagnosing and Treating Cancer MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2012-10-04 US disclosed
WO-2011041784-A1 METHODS FOR DIAGNOSING AND TREATING CANCER MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2011-04-07 WO disclosed
US-20090181468-A1 Methods and compositions for treating cellular proliferative diseases YAFFE MICHAEL B 2009-07-16 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
EP-1824498-A2 METHODS AND COMPOSITIONS FOR TREATING CELLULAR PROLIFERATIVE DISEASES THE MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2007-08-29 EP disclosed
US-20060115453-A1 Methods and compositions for treating cellular proliferative diseases NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2006-06-01 US disclosed
WO-2006053315-A2 METHODS AND COMPOSITIONS FOR TREATING CELLULAR PROLIFERATIVE DISEASES MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2006-05-18 WO disclosed
US-20040127492-A1 Cyclic pyrazoles for the inhibition of mitogen activated protein kinase-activated protein kinase-2 PHARMACIA CORPORATION 2004-07-01 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 (4 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-20060115453-A1 Methods and compositions for treating cellular proliferative diseases MKI67, TP53, CCNC GABRA1 4846/4885GABRB2 4772/4885PLK1 43/4885
US-20140037755-A1 Mapkap Kinase-2 as a Specific Target for Blocking Proliferation of P53-Defective Cells MAPKAPK2, MAPKAP1, MAP3K2 GABRA1 4750/4885GABRB2 4478/4885PLK1 83/4885
US-20040127492-A1 Cyclic pyrazoles for the inhibition of mitogen activated protein kinase-activated protein kinase-2 MKNK2, MAPKAPK2, MAP3K2 GABRA1 3533/4885GABRB2 2582/4885PLK1 101/4885
US-20090010927-A1 Mapkap kinase-2 as a specific target for blocking proliferation of P53-defective cells MAPKAPK2, MAPKAP1, MAP3K2 GABRA1 4750/4885GABRB2 4478/4885PLK1 83/4885

“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.