SCHEMBL4227935

SCHEMBL4227935

O=C(O)/C=C/c1cnc(N[C@@H]2CCN(Cc3ccc(F)cc3)C2)cn1

nearest known ligand 0.47

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
PRKAA2 P54646 3/20 0.47
BCHE P06276 1/20 0.46
ACHE P22303 1/20 0.46
BACE1 P56817 1/20 0.46
DRD2 P14416 1/20 0.46
DRD4 P21917 1/20 0.46
ROCK2 O75116 1/20 0.45
CCR2 P41597 1/20 0.45
ROCK1 Q13464 1/20 0.45
SIGMAR1 Q99720 3/20 0.44
CCR3 P51677 3/20 0.44
KAT2B Q92831 1/20 0.42
SLC6A12 P48065 1/20 0.42
TMEM97 Q5BJF2 1/20 0.42
MCHR1 Q99705 1/20 0.42

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
SCHEMBL4227942 1.00 PRKAA2 (0.47) PRKAA2BCHEACHEBACE1DRD2
SCHEMBL4217621 0.94 KAT2B (0.49) PRKAA2BCHEACHEBACE1DRD2
SCHEMBL4217616 0.94 KAT2B (0.49) PRKAA2BCHEACHEBACE1DRD2
SCHEMBL4233874 0.91 JAK2 (0.47) BCHEACHEBACE1DRD2DRD4
SCHEMBL4233884 0.91 JAK2 (0.47) BCHEACHEBACE1DRD2DRD4
SCHEMBL4227610 0.91 SIGMAR1 (0.49) PRKAA2BCHEACHEBACE1DRD2
SCHEMBL4227618 0.91 SIGMAR1 (0.49) PRKAA2BCHEACHEBACE1DRD2
SCHEMBL4227139 0.90 ACHE (0.46) BCHEACHEBACE1DRD2ROCK2
SCHEMBL4227153 0.90 ACHE (0.46) BCHEACHEBACE1DRD2ROCK2
Hydrochloric Acid SCHEMBL4228019 0.90 CCR3 (0.47) PRKAA2BCHEACHEBACE1DRD2

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 PRKAA2 585/4885BCHE 3123/4885ACHE 4051/4885
US-20090054464-A1 HDAC INHIBITOR HDAC1, HDAC2, HDAC8 PRKAA2 707/4885BCHE 3460/4885ACHE 3895/4885

“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.