SCHEMBL658594

SCHEMBL658594

COc1cc2nc(C(F)(F)F)c(-c3ccnc(C4(c5ccc(C(=O)NO)cc5)CC4)n3)n2cn1

nearest known ligand 0.34

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
HDAC6 Q9UBN7 8/20 0.34
HDAC4 P56524 3/20 0.34
HDAC1 Q13547 11/20 0.33
HDAC9 Q9UKV0 2/20 0.33
HDAC5 Q9UQL6 2/20 0.33
SCN10A Q9Y5Y9 3/20 0.33
HDAC3 O15379 4/20 0.33
HDAC2 Q92769 4/20 0.33
NR2E1 Q9Y466 1/20 0.32
SYK P43405 1/20 0.32
HDAC8 Q9BY41 2/20 0.32
HDAC7 Q8WUI4 1/20 0.32
HDAC10 Q969S8 1/20 0.32
HDAC11 Q96DB2 1/20 0.32
NCOR2 Q9Y618 1/20 0.32
KDM1A O60341 1/20 0.32
HCRTR1 O43613 1/20 0.31

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
SCHEMBL656971 0.88 HDAC1 (0.41) HDAC6HDAC4HDAC1HDAC9HDAC5
SCHEMBL3352189 0.87 IGF1R (0.37) HDAC6HDAC1HDAC5HDAC3HDAC2
SCHEMBL658497 0.84 CDK4 (0.36) HDAC6HDAC4HDAC1HDAC9HDAC5
SCHEMBL699211 0.82 CAMK2D (0.46) HDAC6HDAC4HDAC1HDAC9HDAC5
SCHEMBL655677 0.80 CCNE1 (0.33) HDAC6HDAC1HDAC3HDAC2KDM1A
SCHEMBL3357617 0.79 CCNE1 (0.40) HDAC6HDAC1HDAC3HDAC2HDAC8
SCHEMBL658869 0.78 HDAC1 (0.36) HDAC6HDAC1HDAC5HDAC3HDAC2
SCHEMBL655749 0.78 HDAC1 (0.50) HDAC6HDAC4HDAC1HDAC9HDAC5
SCHEMBL659399 0.77 CCNE1 (0.33) HDAC6HDAC4HDAC1HDAC9HDAC5
SCHEMBL658247 0.77 HDAC1 (0.39) HDAC6HDAC1HDAC3HDAC2HDAC8

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 HDAC6 7/4885HDAC4 10/4885HDAC1 1/4885

“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.