SCHEMBL656876

SCHEMBL656876

O=C(NO)c1ccc(C2(c3nccc(-c4cnc5cc(CN6CCOCC6)ncn45)n3)CC2)cc1

nearest known ligand 0.39

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
HDAC1 Q13547 5/20 0.39
DYRK1A Q13627 2/20 0.37
WNT1 P04628 1/20 0.37
GSK3B P49841 1/20 0.37
HIF1A Q16665 2/20 0.37
EPAS1 Q99814 2/20 0.37
HDAC6 Q9UBN7 10/20 0.36
HDAC3 O15379 2/20 0.36
HDAC2 Q92769 2/20 0.36
HDAC8 Q9BY41 2/20 0.36
JAK2 O60674 2/20 0.36
JAK3 P52333 2/20 0.36
NCOR1 O75376 1/20 0.36
JAK1 P23458 1/20 0.36
TYK2 P29597 1/20 0.36
KDM1A O60341 2/20 0.35
PIK3CA P42336 2/20 0.35
F10 P00742 1/20 0.34

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
SCHEMBL657441 0.88 HDAC1 (0.49) HDAC1HDAC6HDAC3HDAC2HDAC8
SCHEMBL3348703 0.88 HDAC1 (0.43) HDAC1DYRK1AHIF1AEPAS1HDAC6
SCHEMBL3348431 0.80 HDAC6 (0.42) HDAC1DYRK1AHDAC6HDAC3HDAC2
SCHEMBL3353340 0.76 HDAC1 (0.52) HDAC1HDAC6HDAC3HDAC2HDAC8
SCHEMBL656671 0.76 MAP4K1 (0.39) HDAC1
SCHEMBL658194 0.76 HDAC1 (0.47) HDAC1DYRK1AHDAC6
SCHEMBL3353710 0.74 HDAC1 (0.39) HDAC1DYRK1AHIF1AEPAS1HDAC6
SCHEMBL658780 0.73 HPGDS (0.40) HDAC1HDAC6HDAC3HDAC2HDAC8
SCHEMBL199233 0.72 HDAC1 (0.39) HDAC1DYRK1AHIF1AEPAS1HDAC6
SCHEMBL3352879 0.71 HDAC1 (0.38) HDAC1DYRK1AHIF1AEPAS1HDAC6

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 1/4885DYRK1A 4804/4885WNT1 3219/4885

“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.