SCHEMBL4218751

SCHEMBL4218751

O=C(O)/C=C/c1ccc(NC2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)nc1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALOX5 P09917 1/20 0.50
CCNK O75909 1/20 0.48
CDK12 Q9NYV4 1/20 0.48
TP53 P04637 2/20 0.46
MAPT P10636 2/20 0.46
LMNA P02545 2/20 0.46
PYGL P06737 2/20 0.46
GAA P10253 1/20 0.46
MAPK1 P28482 1/20 0.46
NPC1 O15118 1/20 0.44
NFKB1 P19838 1/20 0.44
RAB9A P51151 1/20 0.44
NFKB2 Q00653 1/20 0.44
RELA Q04206 1/20 0.44
SMN1; SMN2 Q16637 1/20 0.44
ARG1 P05089 1/20 0.43
ARG2 P78540 1/20 0.43
TRPV1 Q8NER1 2/20 0.43
FAAH O00519 2/20 0.43
IDO1 P14902 1/20 0.43

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
SCHEMBL4218761 1.00 ALOX5 (0.50) ALOX5CCNKCDK12TP53MAPT
SCHEMBL4223185 0.91 FAAH (0.48) TP53MAPTGAANPC1RAB9A
SCHEMBL4223188 0.91 FAAH (0.48) TP53MAPTGAANPC1RAB9A
SCHEMBL4217647 0.90 PAK1 (0.52) CCNKCDK12MAPTLMNAPYGL
SCHEMBL4217649 0.90 PAK1 (0.52) CCNKCDK12MAPTLMNAPYGL
Hydrochloric Acid SCHEMBL4215185 0.89 HDAC1 (0.50) ALOX5CCNKCDK12TP53MAPT
Hydrochloric Acid SCHEMBL4215188 0.89 HDAC1 (0.50) ALOX5CCNKCDK12TP53MAPT
SCHEMBL4224003 0.87 PAK1 (0.54) MAPTGAASMN1; SMN2FAAHPAK1
SCHEMBL4223998 0.87 PAK1 (0.54) MAPTGAASMN1; SMN2FAAHPAK1
SCHEMBL4218980 0.86 NOS3 (0.53) CCNKCDK12MAPTPAK1

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 ALOX5 2349/4885CCNK 1593/4885CDK12 2055/4885
US-20090054464-A1 HDAC INHIBITOR HDAC1, HDAC2, HDAC8 ALOX5 2264/4885CCNK 1565/4885CDK12 1720/4885

“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.