SCHEMBL3081399

SCHEMBL3081399

Cc1nn(Cc2ccc3c(c2)nnn3C)c(C)c1-c1ccc(C#N)cc1

nearest known ligand 0.42

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
BRD4 O60885 1/20 0.39
PTGDR2 Q9Y5Y4 1/20 0.39
CACNA1H O95180 1/20 0.37
AR P10275 5/20 0.36
CHRM4 P08173 1/20 0.36
CYP11B2 P19099 2/20 0.35
KLKB1 P03952 1/20 0.35
CRHR1 P34998 1/20 0.35
SLC2A1 P11166 2/20 0.35
SLC2A3 P11169 2/20 0.35
SLC2A4 P14672 1/20 0.35
CCNC P24863 1/20 0.34
CDK8 P49336 1/20 0.34
CNR1 P21554 2/20 0.34
NT5E P21589 1/20 0.34
SLC2A2 P11168 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
SCHEMBL3069368 0.86 AR (0.42) PTGDR2CACNA1HARKLKB1
SCHEMBL3085330 0.82 AR (0.50) PTGDR2ARCYP11B2SLC2A1CNR1
SCHEMBL3089045 0.78 AR (0.47) BRD4PTGDR2ARCYP11B2CRHR1
SCHEMBL3070156 0.76 SLC2A1 (0.53) PTGDR2ARCYP11B2SLC2A1SLC2A3
SCHEMBL3069283 0.75 CYP11B2 (0.41) BRD4PTGDR2ARCYP11B2CRHR1
SCHEMBL3081376 0.75 AR (0.49) BRD4PTGDR2ARCYP11B2CNR1
SCHEMBL3086576 0.74 AR (0.53) PTGDR2ARCYP11B2CRHR1
SCHEMBL3069854 0.74 CRHR1 (0.41) BRD4ARCYP11B2CRHR1
SCHEMBL3086126 0.74 PI4KB (0.40) BRD4PTGDR2ARCYP11B2CRHR1
SCHEMBL3083299 0.74 AR (0.43) BRD4PTGDR2ARCYP11B2SLC2A1

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-20100227846-A1 SUBSTITUTED PYRAZOLE DERIVATIVE TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-09-09 US disclosed
US-20100227846-A1 SUBSTITUTED PYRAZOLE DERIVATIVE TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-09-09 US disclosed
US-20100227846-A1 SUBSTITUTED PYRAZOLE DERIVATIVE TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-09-09 US disclosed
EP-2194045-A1 SUBSTITUTED PYRAZOLE DERIVATIVE Takeda Pharmaceutical Company Limited (JP) 2010-06-09 EP disclosed
EP-2194045-A1 SUBSTITUTED PYRAZOLE DERIVATIVE Takeda Pharmaceutical Company Limited (JP) 2010-06-09 EP disclosed
US-20090270359-A1 SUBSTITUTED PYRAZOLE DERIVATIVES TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2009-10-29 US disclosed
US-20090270359-A1 SUBSTITUTED PYRAZOLE DERIVATIVES TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2009-10-29 US disclosed
US-20090270359-A1 SUBSTITUTED PYRAZOLE DERIVATIVES TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2009-10-29 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 (2 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-20100227846-A1 SUBSTITUTED PYRAZOLE DERIVATIVE AR, NR5A1, NR3C2 BRD4 301/4885PTGDR2 385/4885CACNA1H 3086/4885
US-20090270359-A1 SUBSTITUTED PYRAZOLE DERIVATIVES AR, NR5A1, NR3C2 BRD4 311/4885PTGDR2 404/4885CACNA1H 3067/4885

“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.