SCHEMBL20985807

SCHEMBL20985807

COc1cccc(CN2CN(c3ccc(-c4cn[nH]c4)cc3)N=C2CN(C)C)c1

nearest known ligand 0.59

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ROCK2 O75116 18/20 0.59
ROCK1 Q13464 4/20 0.49
CYP2C9 P11712 2/20 0.49
CDC42BPA Q5VT25 2/20 0.49
CYP3A4 P08684 1/20 0.47
CYP2D6 P10635 1/20 0.47
AURKA O14965 2/20 0.47
GRK2 P25098 2/20 0.47
RPS6KA1 Q15418 2/20 0.47
PRKCB P05771 1/20 0.47
AKT1 P31749 1/20 0.47
GRK5 P34947 1/20 0.47
GRK6 P43250 1/20 0.47
CAMK2B Q13554 1/20 0.47
GRK7 Q8WTQ7 1/20 0.47

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
SCHEMBL20985827 0.88 ROCK2 (0.60) ROCK2
SCHEMBL28266159 0.84 LMNA (0.44) ROCK2
SCHEMBL20985847 0.81 ROCK2 (0.64) ROCK2ROCK1AURKAGRK2RPS6KA1
SCHEMBL20985759 0.80 ROCK2 (0.55) ROCK2ROCK1
SCHEMBL20985824 0.78 ROCK2 (0.60) ROCK2ROCK1GRK2
SCHEMBL20985756 0.77 ROCK2 (0.57) ROCK2ROCK1AURKAGRK2RPS6KA1
SCHEMBL20985772 0.76 ROCK2 (0.56) ROCK2
SCHEMBL20985798 0.76 ROCK2 (0.56) ROCK2
SCHEMBL16915088 0.74 PKM (0.67) ROCK2ROCK1AURKAGRK2RPS6KA1
SCHEMBL19643173 0.74 ROCK2 (1.00) ROCK2

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-10562887-B2 Triazolones and tetrazolones as inhibitors of ROCK BRISTOL-MYERS SQUIBB COMPANY (US) 2020-02-18 US disclosed
US-20190152956-A1 TRIAZOLONES AND TETRAZOLONES AS INHIBITORS OF ROCK BRISTOL-MYERS SQUIBB COMPANY (US) 2019-05-23 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-20190152956-A1 TRIAZOLONES AND TETRAZOLONES AS INHIBITORS OF ROCK MYLK, ROCK1, MYLK2 ROCK2 5/4885ROCK1 2/4885CYP2C9 2193/4885
US-10562887-B2 Triazolones and tetrazolones as inhibitors of ROCK MYLK, ROCK1, MYLK2 ROCK2 5/4885ROCK1 2/4885CYP2C9 2193/4885

“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.