SCHEMBL6786992

SCHEMBL6786992

O=C(OC(=O)C(F)(F)F)c1c2c(nn1CCCNCCCc1ccc(-c3ccccc3)cc1)-c1ccncc1CC2

nearest known ligand 0.34

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ROCK2 O75116 2/20 0.34
HDAC1 Q13547 1/20 0.34
NAMPT P43490 3/20 0.33
FLT3 P36888 2/20 0.32
PTAFR P25105 1/20 0.32
HTR5A P47898 2/20 0.32
HTR1A P08908 1/20 0.32
DRD2 P14416 1/20 0.32
DRD4 P21917 1/20 0.32
HTR1D P28221 1/20 0.32
HTR1B P28222 1/20 0.32
HTR2A P28223 1/20 0.32
HTR2C P28335 1/20 0.32
HTR7 P34969 1/20 0.32
ADRA1B P35368 1/20 0.32
DRD3 P35462 1/20 0.32
HTR2B P41595 1/20 0.32
CDK2 P24941 2/20 0.31
PDPK1 O15530 1/20 0.31
S1PR1 P21453 1/20 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
SCHEMBL4259042 0.97 HTR5A (0.33) ROCK2HDAC1NAMPTFLT3PTAFR
SCHEMBL4263121 0.95 ROCK2 (0.37) ROCK2NAMPTCDK2PDPK1AURKA
SCHEMBL1655452 0.93 NAMPT (0.39) ROCK2NAMPTPTAFRCDK2PDPK1
SCHEMBL4262275 0.93 FLT3 (0.35) FLT3HTR5AHTR1ADRD2DRD4
SCHEMBL1655956 0.93 ROCK2 (0.30) ROCK2
SCHEMBL1656609 0.93 CDK2 (0.35) ROCK2NAMPTCDK2PDPK1AURKA
SCHEMBL4267034 0.91 ROCK2 (0.32) ROCK2HTR5A
SCHEMBL4257280 0.91 TRPV1 (0.34) ROCK2HDAC1CDK2CNR1AURKA
SCHEMBL4271508 0.91 AURKA (0.31) ROCK2CDK2AURKACCNA2CCNA1
SCHEMBL1658751 0.91 ROCK2 (0.34) 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 2 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-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 (1 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-20040127492-A1 Cyclic pyrazoles for the inhibition of mitogen activated protein kinase-activated protein kinase-2 MKNK2, MAPKAPK2, MAP3K2 ROCK2 317/4885HDAC1 606/4885NAMPT 658/4885

“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.