SCHEMBL657441

SCHEMBL657441

Nc1ccccc1NC(=O)c1ccc(C2(c3nccc(-c4cnc5cc(CN6CCOCC6)ncn45)n3)CC2)cc1

nearest known ligand 0.49

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
HDAC1 Q13547 19/20 0.49
JAK2 O60674 1/20 0.42
HDAC3 O15379 2/20 0.41
HDAC2 Q92769 2/20 0.41
HDAC4 P56524 1/20 0.41
HDAC7 Q8WUI4 1/20 0.41
HDAC10 Q969S8 1/20 0.41
HDAC11 Q96DB2 1/20 0.41
HDAC8 Q9BY41 1/20 0.41
HDAC6 Q9UBN7 1/20 0.41
HDAC9 Q9UKV0 1/20 0.41
HDAC5 Q9UQL6 1/20 0.41
KCNH2 Q12809 2/20 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
SCHEMBL3353340 0.89 HDAC1 (0.52) HDAC1JAK2HDAC3HDAC2HDAC4
SCHEMBL656876 0.88 HDAC1 (0.39) HDAC1JAK2HDAC3HDAC2HDAC8
SCHEMBL657217 0.88 HDAC1 (0.48) HDAC1HDAC3HDAC2HDAC11HDAC8
SCHEMBL657692 0.83 HDAC1 (0.52) HDAC1HDAC3HDAC2HDAC4HDAC7
SCHEMBL657226 0.82 HDAC1 (0.53) HDAC1JAK2HDAC3HDAC2HDAC4
SCHEMBL3356670 0.80 HDAC1 (0.66) HDAC1HDAC3HDAC2HDAC11HDAC8
SCHEMBL3348244 0.79 HDAC1 (0.53) HDAC1HDAC3HDAC2
SCHEMBL3350582 0.77 HDAC1 (0.47) HDAC1HDAC3HDAC2HDAC4HDAC7
SCHEMBL3348703 0.76 HDAC1 (0.43) HDAC1JAK2HDAC3HDAC2HDAC4
SCHEMBL197893 0.75 HDAC1 (0.46) HDAC1HDAC3HDAC2HDAC4HDAC7

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 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120045412-A1 CYCLOALKYLIDENE AND HETEROCYCLOALKYLIDENE INHIBITOR COMPOUNDS GILEAD SCIENCES, INC. (US) 2012-02-23 US claimed

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-20120045412-A1 CYCLOALKYLIDENE AND HETEROCYCLOALKYLIDENE INHIBITOR COMPOUNDS HDAC1, HDAC11, HDAC2 HDAC1 1/4885JAK2 1996/4885HDAC3 4/4885

“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.