SCHEMBL4263121

SCHEMBL4263121

O=C(OC(=O)C(F)(F)F)c1c2c(nn1CCCNCCCc1ccccc1)-c1ccncc1CC2

nearest known ligand 0.37

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ROCK2 O75116 5/20 0.37
NAMPT P43490 3/20 0.36
CDK2 P24941 2/20 0.33
KDM6B O15054 2/20 0.33
KDM4C Q9H3R0 2/20 0.33
AURKA O14965 1/20 0.33
CCNA2 P20248 1/20 0.33
CCNA1 P78396 1/20 0.33
PDPK1 O15530 1/20 0.32
KDM4E B2RXH2 1/20 0.32
MLYCD O95822 1/20 0.32
EPHX2 P34913 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
SCHEMBL1655452 0.98 NAMPT (0.39) ROCK2NAMPTCDK2KDM6BKDM4C
SCHEMBL1656609 0.97 CDK2 (0.35) ROCK2NAMPTCDK2KDM6BKDM4C
SCHEMBL6786992 0.95 ROCK2 (0.34) ROCK2NAMPTCDK2AURKACCNA2
SCHEMBL4263963 0.93 CDK2 (0.36) ROCK2CDK2AURKACCNA2CCNA1
SCHEMBL4259042 0.93 HTR5A (0.33) ROCK2NAMPTCDK2AURKACCNA2
SCHEMBL1658751 0.92 ROCK2 (0.34) ROCK2
SCHEMBL4271508 0.92 AURKA (0.31) ROCK2CDK2AURKACCNA2CCNA1
SCHEMBL4270594 0.92 AURKA (0.31) CDK2AURKACCNA2CCNA1
SCHEMBL4257722 0.92 TRPV1 (0.33)
SCHEMBL1655240 0.92 NAMPT (0.34) NAMPTCDK2AURKACCNA2CCNA1

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 10 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
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

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 ROCK2 538/4885NAMPT 681/4885CDK2 29/4885
US-20140037755-A1 Mapkap Kinase-2 as a Specific Target for Blocking Proliferation of P53-Defective Cells MAPKAPK2, MAPKAP1, MAP3K2 ROCK2 571/4885NAMPT 825/4885CDK2 77/4885
US-20040127492-A1 Cyclic pyrazoles for the inhibition of mitogen activated protein kinase-activated protein kinase-2 MKNK2, MAPKAPK2, MAP3K2 ROCK2 317/4885NAMPT 658/4885CDK2 29/4885
US-20090010927-A1 Mapkap kinase-2 as a specific target for blocking proliferation of P53-defective cells MAPKAPK2, MAPKAP1, MAP3K2 ROCK2 571/4885NAMPT 825/4885CDK2 77/4885

“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.