SCHEMBL4228401

SCHEMBL4228401

COc1cccc(CN2CC[C@@H](NC(=O)O)C2)c1

nearest known ligand 0.67

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 2/20 0.67
MCHR1 Q99705 5/20 0.66
DRD4 P21917 4/20 0.65
DRD2 P14416 2/20 0.65
HTR2A P28223 1/20 0.65
CCR2 P41597 1/20 0.61
KDM4E B2RXH2 1/20 0.60
ALDH1A1 P00352 1/20 0.60
MAPT P10636 1/20 0.60
CHRM2 P08172 1/20 0.59
CHRM1 P11229 1/20 0.59
CHRM3 P20309 1/20 0.59
DRD5 P21918 1/20 0.59
CCR8 P51685 3/20 0.58
MEN1 O00255 1/20 0.57
KMT2A Q03164 1/20 0.57

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
SCHEMBL29725665 0.86 DRD4 (0.60) SIGMAR1MCHR1DRD4DRD2HTR2A
SCHEMBL31616410 0.83 DCUN1D1 (0.66) SIGMAR1MCHR1DRD4DRD2ALDH1A1
SCHEMBL31616337 0.83 DCUN1D1 (0.66) SIGMAR1MCHR1DRD4DRD2ALDH1A1
SCHEMBL31616451 0.83 DCUN1D1 (0.66) SIGMAR1MCHR1DRD4DRD2ALDH1A1
SCHEMBL17961749 0.82 DRD4 (0.70) SIGMAR1MCHR1DRD4DRD2KMT2A
SCHEMBL19614234 0.82 DRD4 (0.70) SIGMAR1MCHR1DRD4DRD2KMT2A
SCHEMBL20183285 0.82 DRD4 (0.70) SIGMAR1MCHR1DRD4DRD2KMT2A
SCHEMBL22716943 0.82 SIGMAR1 (0.67) SIGMAR1MCHR1DRD4DRD2CCR2
SCHEMBL22716944 0.82 SIGMAR1 (0.67) SIGMAR1MCHR1DRD4DRD2CCR2
SCHEMBL4215311 0.82 DRD4 (0.65) SIGMAR1MCHR1DRD4DRD2CCR2

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 SIGMAR1 1585/4885MCHR1 997/4885DRD4 3176/4885
US-20090054464-A1 HDAC INHIBITOR HDAC1, HDAC2, HDAC8 SIGMAR1 1514/4885MCHR1 1149/4885DRD4 2676/4885

“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.