SCHEMBL4259042

SCHEMBL4259042

O=C(OC(=O)C(F)(F)F)c1c2c(nn1CCCNCCc1ccc(-c3ccccc3)cc1)-c1ccncc1CC2

nearest known ligand 0.33

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTR5A P47898 2/20 0.33
HTR1A P08908 1/20 0.33
DRD2 P14416 1/20 0.33
DRD4 P21917 1/20 0.33
HTR1D P28221 1/20 0.33
HTR1B P28222 1/20 0.33
HTR2A P28223 1/20 0.33
HTR2C P28335 1/20 0.33
HTR7 P34969 1/20 0.33
ADRA1B P35368 1/20 0.33
DRD3 P35462 1/20 0.33
HTR2B P41595 1/20 0.33
ADRB2 P07550 1/20 0.32
ADRB1 P08588 1/20 0.32
ADRB3 P13945 1/20 0.32
CDK2 P24941 2/20 0.32
AURKA O14965 1/20 0.32
CCNA2 P20248 1/20 0.32
CCNA1 P78396 1/20 0.32
ROCK2 O75116 3/20 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
SCHEMBL6786992 0.97 ROCK2 (0.34) HTR5AHTR1ADRD2DRD4HTR1D
SCHEMBL4262275 0.96 FLT3 (0.35) HTR5AHTR1ADRD2DRD4HTR1D
SCHEMBL1655956 0.95 ROCK2 (0.30) ROCK2
SCHEMBL1656609 0.95 CDK2 (0.35) CDK2AURKACCNA2CCNA1ROCK2
SCHEMBL4267034 0.94 ROCK2 (0.32) HTR5AADRB2ADRB1ADRB3ROCK2
SCHEMBL4257280 0.94 TRPV1 (0.34) ADRB2ADRB1ADRB3CDK2AURKA
SCHEMBL6792403 0.93 ROCK2 (0.35) ROCK2
SCHEMBL4257197 0.93 TRPV1 (0.33)
SCHEMBL4263121 0.93 ROCK2 (0.37) CDK2AURKACCNA2CCNA1ROCK2
SCHEMBL4259036 0.92 KCNK3 (0.36) CDK2CCNA2CCNA1ROCK2NAMPT

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 HTR5A 3605/4885HTR1A 4297/4885DRD2 4827/4885
US-20140037755-A1 Mapkap Kinase-2 as a Specific Target for Blocking Proliferation of P53-Defective Cells MAPKAPK2, MAPKAP1, MAP3K2 HTR5A 4797/4885HTR1A 4714/4885DRD2 4838/4885
US-20040127492-A1 Cyclic pyrazoles for the inhibition of mitogen activated protein kinase-activated protein kinase-2 MKNK2, MAPKAPK2, MAP3K2 HTR5A 2230/4885HTR1A 3019/4885DRD2 4396/4885
US-20090010927-A1 Mapkap kinase-2 as a specific target for blocking proliferation of P53-defective cells MAPKAPK2, MAPKAP1, MAP3K2 HTR5A 4797/4885HTR1A 4714/4885DRD2 4838/4885

“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.