SCHEMBL4257707

SCHEMBL4257707

O=C(OC(=O)C(F)(F)F)c1c2c(nn1CCCNCCc1cccs1)-c1ccncc1CC2

nearest known ligand 0.38

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
ROCK2 O75116 2/20 0.38
NAMPT P43490 1/20 0.31
KDM4E B2RXH2 1/20 0.30
NPC1 O15118 1/20 0.30
ALDH1A1 P00352 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
SCHEMBL1658076 0.93 ROCK2 (0.36) ROCK2NAMPTKDM4E
SCHEMBL4270594 0.89 AURKA (0.31)
Trifluoroacetic Acid SCHEMBL4257701 0.89 ROCK2 (0.39) ROCK2NAMPTKDM4ENPC1ALDH1A1
Trifluoroacetic Acid SCHEMBL6793066 0.89 ROCK2 (0.38) ROCK2KDM4ENPC1ALDH1A1
Hydrochloric Acid SCHEMBL6787473 0.88 ALDH1A1 (0.37) ROCK2NAMPTKDM4EALDH1A1
SCHEMBL4265885 0.88
SCHEMBL1656609 0.88 CDK2 (0.35) ROCK2NAMPT
SCHEMBL1655240 0.87 NAMPT (0.34) NAMPTKDM4EALDH1A1
SCHEMBL6792350 0.87 ROCK2 (0.42) ROCK2NAMPTKDM4ENPC1ALDH1A1
SCHEMBL1655956 0.87 ROCK2 (0.30) ROCK2

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-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
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

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 681/4885KDM4E 3928/4885
US-20140037755-A1 Mapkap Kinase-2 as a Specific Target for Blocking Proliferation of P53-Defective Cells MAPKAPK2, MAPKAP1, MAP3K2 ROCK2 571/4885NAMPT 825/4885KDM4E 4005/4885
US-20040127492-A1 Cyclic pyrazoles for the inhibition of mitogen activated protein kinase-activated protein kinase-2 MKNK2, MAPKAPK2, MAP3K2 ROCK2 317/4885NAMPT 658/4885KDM4E 2167/4885
US-20090010927-A1 Mapkap kinase-2 as a specific target for blocking proliferation of P53-defective cells MAPKAPK2, MAPKAP1, MAP3K2 ROCK2 571/4885NAMPT 825/4885KDM4E 4005/4885

“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.