SCHEMBL4227644

SCHEMBL4227644

O=C(O)C=Cc1ccc(N[C@@H]2CCCN(CC3CCCCC3)C2)nc1

nearest known ligand 0.41

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
HCAR3 P49019 2/20 0.41
ADORA3 P0DMS8 1/20 0.40
ADORA2A P29274 1/20 0.40
ADORA2B P29275 1/20 0.40
ADORA1 P30542 1/20 0.40
KDM2B Q8NHM5 1/20 0.40
CCR1 P32246 1/20 0.39
CHRM2 P08172 4/20 0.39
CHRM4 P08173 4/20 0.39
CHRM5 P08912 4/20 0.39
CHRM1 P11229 4/20 0.39
CHRM3 P20309 4/20 0.39
RARB P10826 1/20 0.39
P4HTM Q9NXG6 1/20 0.38
JAK2 O60674 2/20 0.37
JAK3 P52333 2/20 0.37
CCR2 P41597 1/20 0.37
KCNH2 Q12809 1/20 0.37
PIM2 Q9P1W9 1/20 0.37

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
SCHEMBL5170168 1.00 HCAR3 (0.41) HCAR3ADORA3ADORA2AADORA2BADORA1
SCHEMBL4215495 1.00 HCAR3 (0.41) HCAR3ADORA3ADORA2AADORA2BADORA1
SCHEMBL4227640 1.00 HCAR3 (0.41) HCAR3ADORA3ADORA2AADORA2BADORA1
SCHEMBL4215489 1.00 HCAR3 (0.41) HCAR3ADORA3ADORA2AADORA2BADORA1
SCHEMBL4217456 0.90 HDAC1 (0.47) KCNH2
SCHEMBL4217447 0.90 HDAC1 (0.47) KCNH2
SCHEMBL4221891 0.89 P4HTM (0.41) HCAR3KDM2BCCR1P4HTMPIM2
SCHEMBL5168703 0.89 P4HTM (0.41) HCAR3KDM2BCCR1P4HTMPIM2
SCHEMBL4221889 0.89 P4HTM (0.41) HCAR3KDM2BCCR1P4HTMPIM2
Hydrochloric Acid SCHEMBL4223910 0.89 HDAC1 (0.46) KCNH2

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 4 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
US-20060052599-A1 HDAC inhibitor ASTELLAS PHARMA INC. (JP) 2006-03-09 US 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 HCAR3 137/4885ADORA3 1859/4885ADORA2A 1602/4885
US-20090054464-A1 HDAC INHIBITOR HDAC1, HDAC2, HDAC8 HCAR3 148/4885ADORA3 1611/4885ADORA2A 1305/4885

“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.