SCHEMBL13387316

SCHEMBL13387316

CN1CCc2nc(N(C(=O)C(F)(F)F)c3cccc(CN4CCN(c5ccc(C#N)cc5)C4=O)c3)sc2C1

nearest known ligand 0.41

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ HDAC1 Q13547 2/20 0.41
▸ KDM4E B2RXH2 1/20 0.39
▸ ROCK2 O75116 15/20 0.39
▸ PRMT5 O14744 1/20 0.37
▸ WDR77 Q9BQA1 1/20 0.37
▸ PKM P14618 1/20 0.35

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
SCHEMBL2728807 0.82 KDM4E (0.40) KDM4EROCK2
SCHEMBL10277430 0.80 ROCK2 (0.41) KDM4EROCK2
SCHEMBL321350 0.80 ROCK2 (0.41) KDM4EROCK2
Trifluoroacetic Acid SCHEMBL2728088 0.80 ROCK2 (0.58) KDM4EROCK2
SCHEMBL2713608 0.78 ROCK2 (0.63) ROCK2
SCHEMBL2710958 0.69 ROCK2 (0.41) ROCK2
SCHEMBL2727532 0.68 ROCK2 (0.39) ROCK2
SCHEMBL320957 0.67 ROCK2 (0.45) ROCK2
SCHEMBL10277738 0.67 ROCK2 (0.66) ROCK2
SCHEMBL2711029 0.66 HDAC1 (0.53) HDAC1PRMT5WDR77PKM

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-9000154-B2 Rho kinase inhibitors BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-04-07 — — US disclosed
US-20120270868-A1 RHO KINASE INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-10-25 — — 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-20120270868-A1 RHO KINASE INHIBITORS ROCK1, ROCK2, RHOA HDAC1 1619/4885KDM4E 1910/4885ROCK2 2/4885

“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.

Send feedback