SCHEMBL4227618

SCHEMBL4227618

O=C(O)C=Cc1cnc(N[C@@H]2CCN(Cc3ccccc3)C2)cn1

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 5/20 0.49
DRD2 P14416 5/20 0.49
HTR2A P28223 4/20 0.49
HTR2C P28335 4/20 0.49
HTR2B P41595 4/20 0.49
JAK1 P23458 1/20 0.47
DRD4 P21917 4/20 0.46
ENPP2 Q13822 1/20 0.46
BCHE P06276 1/20 0.46
ACHE P22303 1/20 0.46
BACE1 P56817 1/20 0.46
ROCK2 O75116 2/20 0.45
DRD3 P35462 1/20 0.44
PRKAB2 O43741 1/20 0.44
PRKAG1 P54619 1/20 0.44
PRKAA2 P54646 1/20 0.44
PRKAA1 Q13131 1/20 0.44
PRKAG3 Q9UGI9 1/20 0.44
PRKAG2 Q9UGJ0 1/20 0.44
PRKAB1 Q9Y478 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
SCHEMBL4227610 1.00 SIGMAR1 (0.49) SIGMAR1DRD2HTR2AHTR2CHTR2B
SCHEMBL4228357 0.94 JAK2 (0.50) SIGMAR1DRD2HTR2AHTR2CHTR2B
SCHEMBL4228350 0.94 JAK2 (0.50) SIGMAR1DRD2HTR2AHTR2CHTR2B
SCHEMBL4233874 0.92 JAK2 (0.47) SIGMAR1DRD2JAK1DRD4BCHE
SCHEMBL4233884 0.92 JAK2 (0.47) SIGMAR1DRD2JAK1DRD4BCHE
SCHEMBL4221771 0.92 JAK2 (0.51) SIGMAR1JAK1DRD4ACHEBACE1
SCHEMBL4221760 0.92 JAK2 (0.51) SIGMAR1JAK1DRD4ACHEBACE1
SCHEMBL4227153 0.91 ACHE (0.46) SIGMAR1DRD2HTR2AHTR2CHTR2B
SCHEMBL4227139 0.91 ACHE (0.46) SIGMAR1DRD2HTR2AHTR2CHTR2B
SCHEMBL4217441 0.91 HDAC8 (0.51) SIGMAR1DRD2HTR2AHTR2CHTR2B

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 SIGMAR1 1585/4885DRD2 1798/4885HTR2A 621/4885
US-20090054464-A1 HDAC INHIBITOR HDAC1, HDAC2, HDAC8 SIGMAR1 1514/4885DRD2 1314/4885HTR2A 436/4885

“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.