SCHEMBL4455235

SCHEMBL4455235

COc1c(C(C)(C)C)cc(-c2nccc(C3CCN(C(=O)Cn4nc(CC(=O)O)cc4C)CC3)n2)cc1C(C)(C)C

nearest known ligand 0.33

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
POLB P06746 1/20 0.33
KCNH2 Q12809 5/20 0.33
CCR1 P32246 1/20 0.33
CXCR3 P49682 2/20 0.33
GHSR Q92847 1/20 0.32
IRAK4 Q9NWZ3 1/20 0.32
KDM4E B2RXH2 1/20 0.32
ALDH1A1 P00352 1/20 0.32
HPGD P15428 1/20 0.32
THRB P10828 2/20 0.32
TP53 P04637 1/20 0.32
FFAR4 Q5NUL3 1/20 0.32
USP30 Q70CQ3 1/20 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
SCHEMBL13973014 0.90 THRB (0.33) POLBKCNH2CCR1CXCR3GHSR
SCHEMBL4314441 0.80 CCR1 (0.34) POLBKCNH2CCR1CXCR3TP53
SCHEMBL4314306 0.79 UBE2M (0.32) POLBKCNH2CCR1CXCR3TP53
SCHEMBL4460073 0.79 CXCR3 (0.45) KCNH2CXCR3
SCHEMBL4463529 0.78 CXCR3 (0.42) POLBKCNH2CXCR3IRAK4ALDH1A1
SCHEMBL4455108 0.77 GPR119 (0.49) KDM4EALDH1A1HPGDTHRB
SCHEMBL3588152 0.74 CXCR3 (0.38) POLBKCNH2CCR1CXCR3IRAK4
SCHEMBL13807604 0.73 CCR1 (0.34) POLBKCNH2CCR1TP53
SCHEMBL13807618 0.73 UBE2M (0.32) KCNH2CCR1CXCR3
SCHEMBL4312918 0.73 MAPT (0.34) POLBCCR1ALDH1A1TP53

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 3 patents. 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
US-20090030012-A1 Pyridine, Pyrimidine and Pyrazine Derivatives as Cxcr3 Receptor Modulators MERCK SHARP & DOHME CORP. 2009-01-29 US disclosed
WO-2007100610-A2 PYRIDINE, PYRIMIDINE AND PYRAZINE DERIVATIVES AS CXCR3 RECEPTOR MODULATORS MERCK & CO., INC. (US) 2007-09-07 WO 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 POLB 4082/4885KCNH2 1945/4885CCR1 12/4885

“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.