SCHEMBL4813624

SCHEMBL4813624

COc1cccc2oc(C(=O)NCC#Cc3ccc(C(=O)NO)cc3)cc12

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTT P42858 1/20 0.45
HDAC8 Q9BY41 5/20 0.43
HDAC1 Q13547 12/20 0.42
HDAC6 Q9UBN7 7/20 0.42
HDAC11 Q96DB2 3/20 0.41
KDM1A O60341 2/20 0.40
L3MBTL1 Q9Y468 2/20 0.40
HDAC2 Q92769 5/20 0.40
HDAC3 O15379 4/20 0.40
HDAC10 Q969S8 3/20 0.40
HDAC4 P56524 2/20 0.40
HDAC7 Q8WUI4 2/20 0.40
HDAC9 Q9UKV0 2/20 0.40
HDAC5 Q9UQL6 2/20 0.40
MMP2 P08253 1/20 0.39
MMP13 P45452 1/20 0.39
NAMPT P43490 1/20 0.39
ABCG2 Q9UNQ0 1/20 0.38
DNMT1 P26358 1/20 0.38
NCOR2 Q9Y618 1/20 0.38

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
SCHEMBL4255646 0.91 HTT (0.43) HTTHDAC8HDAC1HDAC6L3MBTL1
SCHEMBL5497826 0.86 HDAC6 (0.42) HTTHDAC8HDAC1HDAC6HDAC11
Hydrochloric Acid SCHEMBL4815991 0.85 HDAC6 (0.43) HTTHDAC8HDAC1HDAC6HDAC11
SCHEMBL445670 0.82 HDAC3 (0.55) HTTHDAC8HDAC1HDAC6HDAC11
SCHEMBL4815931 0.81 SMN1; SMN2 (0.52) HDAC8HDAC1HDAC6HDAC11L3MBTL1
SCHEMBL4250108 0.79 PDPK1 (0.39) HTTHDAC8HDAC1HDAC6HDAC11
SCHEMBL5584446 0.78 HTT (0.54) HTTL3MBTL1MMP2MMP13NAMPT
SCHEMBL4814670 0.78 HDAC3 (0.56) HTTHDAC8HDAC1HDAC6HDAC11
SCHEMBL5585274 0.75 HTT (0.54) HTTL3MBTL1MMP2MMP13NAMPT
SCHEMBL4562752 0.74 HDAC1 (0.45) HDAC8HDAC1HDAC6HDAC11HDAC2

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-20080139547-A1 ACETYLENE DERIVATIVES AS INHIBITORS OF HISTONE DEACETYLASE PHARMACYCLICS, INC. (US) 2008-06-12 US claimed
US-7368572-B2 Acetylene derivatives as inhibitors of histone deacetylase PHARMACYCLICS, INC. (US) 2008-05-06 US claimed
EP-1656348-B1 ACETYLENE DERIVATIVES AS INHIBITORS OF HISTONE DEACETYLASE AXYS PHARM INC (US) 2007-02-07 EP claimed
EP-1656348-A1 ACETYLENE DERIVATIVES AS INHIBITORS OF HISTONE DEACETYLASE AXYS PHARMACEUTICALS, INC. (US) 2006-05-17 EP claimed
US-20050131018-A1 Acetylene derivatives as inhibitors of histone deacetylase AXYS PHARMACEUTICALS, INC. (US) 2005-06-16 US claimed
WO-2005019174-A1 ACETYLENE DERIVATIVES AS INHIBITORS OF HISTONE DEACETYLASE AXYS PHARMACEUTICALS, INC. (US) 2005-03-03 WO claimed
US-20080139547-A1 ACETYLENE DERIVATIVES AS INHIBITORS OF HISTONE DEACETYLASE PHARMACYCLICS, INC. (US) 2008-06-12 US disclosed
US-7368572-B2 Acetylene derivatives as inhibitors of histone deacetylase PHARMACYCLICS, INC. (US) 2008-05-06 US disclosed
EP-1656348-B1 ACETYLENE DERIVATIVES AS INHIBITORS OF HISTONE DEACETYLASE AXYS PHARM INC (US) 2007-02-07 EP disclosed
EP-1656348-A1 ACETYLENE DERIVATIVES AS INHIBITORS OF HISTONE DEACETYLASE AXYS PHARMACEUTICALS, INC. (US) 2006-05-17 EP disclosed
US-20050131018-A1 Acetylene derivatives as inhibitors of histone deacetylase AXYS PHARMACEUTICALS, INC. (US) 2005-06-16 US disclosed
WO-2005019174-A1 ACETYLENE DERIVATIVES AS INHIBITORS OF HISTONE DEACETYLASE AXYS PHARMACEUTICALS, INC. (US) 2005-03-03 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 (2 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-20080139547-A1 ACETYLENE DERIVATIVES AS INHIBITORS OF HISTONE DEACETYLASE HDAC1, HDAC10, HDAC2 HTT 244/4885HDAC8 8/4885HDAC1 1/4885
US-20050131018-A1 Acetylene derivatives as inhibitors of histone deacetylase HDAC1, HDAC10, HDAC2 HTT 244/4885HDAC8 8/4885HDAC1 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.