SCHEMBL4451812

SCHEMBL4451812

CC(C)(C)C1CC(c2cccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CCN1C(=O)O

nearest known ligand 0.41

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
FFAR4 Q5NUL3 3/20 0.41
SCN9A Q15858 9/20 0.37
HTR1A P08908 1/20 0.37
DRD2 P14416 1/20 0.37
DRD4 P21917 1/20 0.37
KCNH2 Q12809 1/20 0.37
RXRA P19793 2/20 0.36
RXRB P28702 2/20 0.36
RXRG P48443 2/20 0.36
RARA P10276 1/20 0.36
RARB P10826 1/20 0.36
RARG P13631 1/20 0.36
TACR1 P25103 2/20 0.35
CHRNA7 P36544 1/20 0.35
KMO O15229 1/20 0.34
TRPV3 Q8NET8 1/20 0.34

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
SCHEMBL4456610 0.92 FFAR4 (0.40) FFAR4SCN9AHTR1ADRD2DRD4
SCHEMBL4466566 0.84 KMO (0.38) RXRARXRBRXRGRARARARB
SCHEMBL4458992 0.82 FFAR4 (0.35) FFAR4HTR1ADRD2DRD4KCNH2
SCHEMBL29053049 0.80 DRD4 (0.37) HTR1ADRD2DRD4KCNH2
SCHEMBL786550 0.78 RPS6KB1 (0.43) SCN9AKCNH2KMO
SCHEMBL4451814 0.76 STS (0.50) SCN9ATACR1TRPV3
SCHEMBL23705962 0.76 SIGMAR1 (0.42) DRD2
SCHEMBL3804657 0.74 BTK (0.37) KCNH2
SCHEMBL15732487 0.73 RPS6KB1 (0.42) KCNH2
SCHEMBL29136131 0.73 RIPK1 (0.49) DRD2KCNH2

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-20090030012-A1 Pyridine, Pyrimidine and Pyrazine Derivatives as Cxcr3 Receptor Modulators MERCK SHARP & DOHME CORP. 2009-01-29 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-20090030012-A1 Pyridine, Pyrimidine and Pyrazine Derivatives as Cxcr3 Receptor Modulators CXCR3, CXCR1, CXCR5 FFAR4 212/4885SCN9A 2732/4885HTR1A 1109/4885

“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.