SCHEMBL4218980

SCHEMBL4218980

O=C(O)/C=C/c1ccc(NC2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc1

nearest known ligand 0.53

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
NOS3 P29474 1/20 0.53
NOS1 P29475 1/20 0.53
NOS2 P35228 1/20 0.53
CCNK O75909 3/20 0.52
CDK12 Q9NYV4 3/20 0.52
PAK1 Q13153 1/20 0.51
GRM5 P41594 6/20 0.49
GPR183 P32249 2/20 0.48
MAPT P10636 1/20 0.47
KMT2A Q03164 2/20 0.45
MGLL Q99685 2/20 0.44
CNR1 P21554 1/20 0.44
MEN1 O00255 1/20 0.44

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
SCHEMBL4218987 1.00 NOS3 (0.53) NOS3NOS1NOS2CCNKCDK12
SCHEMBL4221276 0.94 CCNK (0.60) NOS3NOS1NOS2CCNKCDK12
SCHEMBL4215277 0.94 CCNK (0.60) NOS3NOS1NOS2CCNKCDK12
SCHEMBL4221278 0.94 CCNK (0.60) NOS3NOS1NOS2CCNKCDK12
SCHEMBL4221675 0.94 CCNK (0.60) NOS3NOS1NOS2CCNKCDK12
SCHEMBL4222269 0.90 NOS3 (0.53) NOS3NOS1NOS2CCNKCDK12
SCHEMBL4222260 0.90 NOS3 (0.53) NOS3NOS1NOS2CCNKCDK12
SCHEMBL4223767 0.90 PRKAA2 (0.52) NOS3NOS1NOS2CCNKCDK12
SCHEMBL4219134 0.90 CCNK (0.52) NOS3NOS1NOS2CCNKCDK12
SCHEMBL4223760 0.90 PRKAA2 (0.52) NOS3NOS1NOS2CCNKCDK12

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7557127-B2 HDAC inhibitor ASTELLAS PHARMA INC. (JP) 2009-07-07 US disclosed
US-20090054464-A1 HDAC INHIBITOR ASTELLAS PHARMA INC. (JP) 2009-02-26 US disclosed
US-7465731-B2 HDAC inhibitor ASTELLAS PHARMA INC. (JP) 2008-12-16 US disclosed
EP-1776357-A1 HYDROXYAMIDE COMPOUNDS HAVING ACTIVITY AS INHIBITORS OF HISTONE DEACETYLASE (HDAC) Astellas Pharma Inc. (JP) 2007-04-25 EP disclosed
US-20060052599-A1 HDAC inhibitor ASTELLAS PHARMA INC. (JP) 2006-03-09 US disclosed
WO-2006016680-A1 HYDROXYAMIDE COMPOUNDS HAVING ACTIVITY AS INHIBITORS OF HISTONE DEACETYLASE (HDAC) ASTELLAS PHARMA INC. (JP) 2006-02-16 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-20060052599-A1 HDAC inhibitor HDAC1, HDAC2, HDAC11 NOS3 4122/4885NOS1 3471/4885NOS2 3761/4885
US-20090054464-A1 HDAC INHIBITOR HDAC1, HDAC2, HDAC8 NOS3 4184/4885NOS1 3647/4885NOS2 3815/4885

“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.