SCHEMBL4818754

SCHEMBL4818754

O=C(NCC#Cc1ccc(C(=O)NO)cc1)Nc1ccc(C(F)(F)F)cc1

nearest known ligand 0.52

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 1/20 0.52
KMT2A Q03164 1/20 0.52
HDAC6 Q9UBN7 4/20 0.51
HDAC3 O15379 2/20 0.51
HDAC8 Q9BY41 2/20 0.51
MCHR1 Q99705 1/20 0.49
EPHX2 P34913 4/20 0.49
TRPV1 Q8NER1 2/20 0.48
MTOR P42345 2/20 0.47
RORC P51449 1/20 0.47
HDAC1 Q13547 3/20 0.46
NAMPT P43490 1/20 0.46
HDAC11 Q96DB2 1/20 0.46
HDAC2 Q92769 1/20 0.45

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
SCHEMBL4250771 0.90 MEN1 (0.49) MEN1KMT2AHDAC6HDAC3HDAC8
SCHEMBL4815818 0.85 HDAC1 (0.48) MEN1KMT2AHDAC6HDAC8HDAC1
SCHEMBL4820153 0.85 HDAC1 (0.55) HDAC6HDAC3HDAC8HDAC1NAMPT
SCHEMBL2477216 0.77 CNR1 (0.73) MEN1KMT2AHDAC6HDAC3HDAC8
SCHEMBL674439 0.76 HDAC6 (0.82) HDAC6HDAC3HDAC8EPHX2TRPV1
SCHEMBL4810255 0.76 HDAC1 (0.52) HDAC6HDAC3HDAC8EPHX2RORC
SCHEMBL4257479 0.74 CNR1 (0.45) MEN1KMT2AHDAC6HDAC1NAMPT
SCHEMBL19252045 0.74 MEN1 (0.66) MEN1KMT2AMCHR1EPHX2MTOR
SCHEMBL4252241 0.73 SOST (0.42) MEN1KMT2AHDAC6HDAC3HDAC8
SCHEMBL4818285 0.72 SOST (0.59) HDAC6HDAC3HDAC8HDAC1HDAC11

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 MEN1 3063/4885KMT2A 111/4885HDAC6 10/4885
US-20050131018-A1 Acetylene derivatives as inhibitors of histone deacetylase HDAC1, HDAC10, HDAC2 MEN1 3063/4885KMT2A 111/4885HDAC6 10/4885

“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.