SCHEMBL1655854

SCHEMBL1655854

O=C(OC(=O)C(F)(F)F)c1c2c(nn1CCCNCCc1ccc(Br)cc1)-c1ccncc1CC2

nearest known ligand 0.31

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
AURKA O14965 1/20 0.31
CCNA2 P20248 1/20 0.31
CDK2 P24941 1/20 0.31
CCNA1 P78396 1/20 0.31
ROCK2 O75116 2/20 0.31

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
SCHEMBL4271508 0.97 AURKA (0.31) AURKACCNA2CDK2CCNA1ROCK2
SCHEMBL4270594 0.94 AURKA (0.31) AURKACCNA2CDK2CCNA1
SCHEMBL4262259 0.93 ROCK2 (0.36) ROCK2
SCHEMBL4271422 0.93 ROCK2 (0.31) AURKACCNA2CDK2CCNA1ROCK2
SCHEMBL1655956 0.92 ROCK2 (0.30) ROCK2
SCHEMBL4267643 0.92 HTT (0.32) ROCK2
SCHEMBL4258280 0.92 ROCK2 (0.31) ROCK2
SCHEMBL4264416 0.92 ROCK2 (0.36) ROCK2
SCHEMBL1656609 0.92 CDK2 (0.35) AURKACCNA2CDK2CCNA1ROCK2
SCHEMBL1655963 0.91 ROCK2 (0.39) AURKACCNA2CDK2CCNA1ROCK2

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 8 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-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
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
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 (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-20060115453-A1 Methods and compositions for treating cellular proliferative diseases MKI67, TP53, CCNC AURKA 1218/4885CCNA2 11/4885CDK2 29/4885
US-20040127492-A1 Cyclic pyrazoles for the inhibition of mitogen activated protein kinase-activated protein kinase-2 MKNK2, MAPKAPK2, MAP3K2 AURKA 341/4885CCNA2 270/4885CDK2 29/4885
US-20090010927-A1 Mapkap kinase-2 as a specific target for blocking proliferation of P53-defective cells MAPKAPK2, MAPKAP1, MAP3K2 AURKA 562/4885CCNA2 270/4885CDK2 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.