SCHEMBL20150099

SCHEMBL20150099

COc1c(-c2cn[nH]c2)cccc1C(C)C

nearest known ligand 0.53

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
ROCK2 O75116 16/20 0.44
ROCK1 Q13464 16/20 0.44
RPS6KA2 Q15349 1/20 0.40
TRPA1 O75762 1/20 0.40
AKT1 P31749 1/20 0.40
AKT2 P31751 1/20 0.40

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
SCHEMBL19304118 0.82 TRPA1 (0.55) ROCK2ROCK1TRPA1AKT1AKT2
SCHEMBL18375564 0.81 AKT1 (0.42) ROCK2ROCK1TRPA1AKT1AKT2
SCHEMBL17194915 0.80 AKT1 (0.43) ROCK2ROCK1RPS6KA2AKT1AKT2
SCHEMBL20150115 0.78 CYP17A1 (0.35) TRPA1
SCHEMBL20995329 0.77 AKT2 (0.47) ROCK2ROCK1TRPA1AKT1AKT2
SCHEMBL617346 0.77 PDE4B (0.43)
SCHEMBL20150090 0.75 METAP2 (0.55)
SCHEMBL21784426 0.74 TTK (0.41)
SCHEMBL20150080 0.73 IDO1 (0.44) TRPA1
SCHEMBL20150106 0.73 TP53 (0.32)

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-20180155349-A1 TYK2 INHIBITORS AND USES THEREOF TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2018-06-07 US disclosed
US-20180134700-A1 TYK2 INHIBITORS AND USES THEREOF TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2018-05-17 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-20180134700-A1 TYK2 INHIBITORS AND USES THEREOF TYK2, JAK2, JAK1 ROCK2 246/4885ROCK1 411/4885RPS6KA2 491/4885
US-20180155349-A1 TYK2 INHIBITORS AND USES THEREOF TYK2, JAK2, JAK1 ROCK2 246/4885ROCK1 411/4885RPS6KA2 491/4885

“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.