SCHEMBL657016

SCHEMBL657016

Cc1nc2cc(C(F)(F)F)ncn2c1-c1ccnc(C2(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)n1

nearest known ligand 0.49

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
HDAC1 Q13547 17/20 0.49
HDAC3 O15379 1/20 0.42
NCOR1 O75376 1/20 0.42
HDAC4 P56524 1/20 0.42
HDAC7 Q8WUI4 1/20 0.42
HDAC2 Q92769 1/20 0.42
HDAC10 Q969S8 1/20 0.42
HDAC11 Q96DB2 1/20 0.42
HDAC8 Q9BY41 1/20 0.42
HDAC6 Q9UBN7 1/20 0.42
HDAC9 Q9UKV0 1/20 0.42
HDAC5 Q9UQL6 1/20 0.42
PTGS1 P23219 2/20 0.39
CDK4 P11802 1/20 0.39
CCNE1 P24864 1/20 0.39
CDK2 P24941 1/20 0.39

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
SCHEMBL3352652 0.88 HDAC1 (0.52) HDAC1HDAC3NCOR1HDAC4HDAC7
SCHEMBL655749 0.88 HDAC1 (0.50) HDAC1HDAC3HDAC4HDAC7HDAC2
SCHEMBL658497 0.87 CDK4 (0.36) HDAC1HDAC3HDAC4HDAC7HDAC2
SCHEMBL656821 0.87 HDAC1 (0.49) HDAC1
SCHEMBL3357078 0.87 HDAC1 (0.55) HDAC1HDAC3NCOR1HDAC4HDAC7
SCHEMBL656971 0.85 HDAC1 (0.41) HDAC1HDAC3NCOR1HDAC4HDAC7
SCHEMBL658533 0.85 HDAC1 (0.67) HDAC1CDK4CCNE1CDK2
SCHEMBL657139 0.84 HDAC1 (0.54) HDAC1CDK4CCNE1CDK2
SCHEMBL700176 0.84 HDAC1 (0.57) HDAC1HDAC3NCOR1HDAC4HDAC7
SCHEMBL3357394 0.83 HDAC1 (0.53) HDAC1HDAC3HDAC4HDAC7HDAC2

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 1/4885HDAC3 4/4885NCOR1 31/4885

“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.