SCHEMBL6795498

SCHEMBL6795498

N#Cc1ccc(-c2ccc(CCNCCCn3nc4c(c3C(=O)OC(=O)C(F)(F)F)CCc3cnccc3-4)cc2)cc1

nearest known ligand 0.32

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
ROCK2 O75116 2/20 0.32
KCNK3 O14649 1/20 0.31
EP300 Q09472 2/20 0.30
GPBAR1 Q8TDU6 2/20 0.30
HDAC1 Q13547 1/20 0.30
HDAC2 Q92769 1/20 0.30
ERG P11308 1/20 0.30
CYP2C9 P11712 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
SCHEMBL4262524 0.95 ROCK2 (0.33) ROCK2KCNK3
SCHEMBL1655956 0.93 ROCK2 (0.30) ROCK2
SCHEMBL4257280 0.92 TRPV1 (0.34) ROCK2KCNK3HDAC1HDAC2
SCHEMBL4259042 0.92 HTR5A (0.33) ROCK2HDAC1
SCHEMBL6792403 0.91 ROCK2 (0.35) ROCK2CYP2C9
SCHEMBL4262275 0.90 FLT3 (0.35)
SCHEMBL4257197 0.90 TRPV1 (0.33)
SCHEMBL4267034 0.90 ROCK2 (0.32) ROCK2
SCHEMBL4270594 0.90 AURKA (0.31)
Trifluoroacetic Acid SCHEMBL6795493 0.89 ROCK2 (0.33) ROCK2KCNK3EP300GPBAR1HDAC1

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 1 patent. 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

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 317/4885KCNK3 512/4885EP300 1006/4885

“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.