SCHEMBL6881707

SCHEMBL6881707

O=C(/C=C/c1cccc(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)c1)NO

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HDAC3 O15379 7/20 0.56
HDAC1 Q13547 6/20 0.56
CA2 P00918 3/20 0.54
CA9 Q16790 3/20 0.54
CA12 O43570 2/20 0.54
CA1 P00915 2/20 0.54
HDAC2 Q92769 6/20 0.53
HDAC8 Q9BY41 6/20 0.53
NCOR2 Q9Y618 1/20 0.53
HDAC4 P56524 7/20 0.53
HDAC7 Q8WUI4 5/20 0.53
HDAC10 Q969S8 5/20 0.53
HDAC11 Q96DB2 5/20 0.53
HDAC6 Q9UBN7 5/20 0.53
HDAC9 Q9UKV0 5/20 0.53
HDAC5 Q9UQL6 5/20 0.53
MEF2D Q14814 2/20 0.51
ALDH1A1 P00352 2/20 0.49
MEN1 O00255 2/20 0.49
MAPT P10636 2/20 0.49

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
SCHEMBL14703162 0.92 CA2 (0.53) HDAC3HDAC1CA2CA9CA12
SCHEMBL11974302 0.85 HDAC3 (0.71) HDAC3HDAC1HDAC2HDAC8NCOR2
SCHEMBL11974487 0.85 HDAC3 (0.64) HDAC3HDAC1HDAC2HDAC8NCOR2
SCHEMBL11974473 0.85 HDAC3 (0.64) HDAC3HDAC1HDAC2HDAC8NCOR2
SCHEMBL11974315 0.85 HDAC3 (0.64) HDAC3HDAC1CA2CA9CA1
SCHEMBL6880460 0.84 HDAC3 (0.62) HDAC3HDAC1HDAC2HDAC8NCOR2
SCHEMBL11974319 0.84 HDAC3 (0.62) HDAC3HDAC1HDAC2HDAC8NCOR2
SCHEMBL11974362 0.84 HDAC3 (0.62) HDAC3HDAC1HDAC2HDAC8NCOR2
SCHEMBL12904434 0.84 HDAC3 (0.66) HDAC3HDAC1HDAC2HDAC8NCOR2
SCHEMBL11974312 0.83 HDAC2 (0.64) HDAC3HDAC1HDAC2HDAC8NCOR2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170267630-A1 CLASS-AND ISOFORM-SPECIFIC HDAC INHIBITORS AND USES THEREOF PRESIDENT AND FELLOWS OF HARVARD COLLEGE (US) 2017-09-21 US disclosed
US-20170267630-A1 CLASS-AND ISOFORM-SPECIFIC HDAC INHIBITORS AND USES THEREOF PRESIDENT AND FELLOWS OF HARVARD COLLEGE (US) 2017-09-21 US disclosed
US-9540317-B2 Class- and isoform-specific HDAC inhibitors and uses thereof PRESIDENT AND FELLOWS OF HARVARD COLLEGE (US) 2017-01-10 US disclosed
US-9540317-B2 Class- and isoform-specific HDAC inhibitors and uses thereof PRESIDENT AND FELLOWS OF HARVARD COLLEGE (US) 2017-01-10 US disclosed
US-20150307444-A1 CLASS- AND ISOFORM-SPECIFIC HDAC INHIBITORS AND USES THEREOF PRESIDENT AND FELLOWS OF HARVARD COLLEGE (US) 2015-10-29 US disclosed
US-20150307444-A1 CLASS- AND ISOFORM-SPECIFIC HDAC INHIBITORS AND USES THEREOF PRESIDENT AND FELLOWS OF HARVARD COLLEGE (US) 2015-10-29 US disclosed
US-8716344-B2 Class- and isoform-specific HDAC inhibitors and uses thereof PRESIDENT AND FELLOWS OF HARVARD COLLEGE (US) 2014-05-06 US disclosed
US-8716344-B2 Class- and isoform-specific HDAC inhibitors and uses thereof PRESIDENT AND FELLOWS OF HARVARD COLLEGE (US) 2014-05-06 US disclosed
US-20120208889-A1 CLASS- AND ISOFORM-SPECIFIC HDAC INHIBITORS AND USES THEREOF DANA-FARBER CANCER INSTITUE, INC. (US) 2012-08-16 US disclosed
US-20120208889-A1 CLASS- AND ISOFORM-SPECIFIC HDAC INHIBITORS AND USES THEREOF DANA-FARBER CANCER INSTITUE, INC. (US) 2012-08-16 US disclosed
WO-2011084991-A2 FLUORINATED HDAC INHIBITORS AND USES THEREOF PRESIDENT AND FELLOWS OF HARVARD COLLEGE (US) 2011-07-14 WO disclosed
WO-2011019393-A2 CLASS- AND ISOFORM-SPECIFIC HDAC INHIBITORS AND USES THEREOF PRESIDENT AND FELLOWS OF HARVARD COLLEGE (US) 2011-02-17 WO 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 (3 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-20150307444-A1 CLASS- AND ISOFORM-SPECIFIC HDAC INHIBITORS AND USES THEREOF HDAC1, HDAC5, HDAC6 HDAC3 4/4885HDAC1 1/4885CA2 242/4885
US-20120208889-A1 CLASS- AND ISOFORM-SPECIFIC HDAC INHIBITORS AND USES THEREOF HDAC1, HDAC5, HDAC6 HDAC3 4/4885HDAC1 1/4885CA2 242/4885
US-20170267630-A1 CLASS-AND ISOFORM-SPECIFIC HDAC INHIBITORS AND USES THEREOF HDAC1, HDAC5, HDAC6 HDAC3 4/4885HDAC1 1/4885CA2 242/4885

“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.