SCHEMBL5086556

SCHEMBL5086556

COc1cc(NC(C)CCCNC(=O)[C@@H](N)CCCN)c2nc(C(C)(C)C)ccc2c1

nearest known ligand 0.76

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 4/20 0.52
ALDH1A1 P00352 3/20 0.52
CYP1A2 P05177 2/20 0.52
CASP1 P29466 2/20 0.52
TP53 P04637 2/20 0.52
ABCB11 O95342 1/20 0.52
ESR1 P03372 1/20 0.52
PGR P06401 1/20 0.52
ADRB2 P07550 1/20 0.52
CHRM2 P08172 1/20 0.52
ADRB1 P08588 1/20 0.52
HTR1A P08908 1/20 0.52
ADRA2A P08913 1/20 0.52
ADORA3 P0DMS8 1/20 0.52
NQO2 P16083 1/20 0.52
MAOA P21397 1/20 0.52
PTGS1 P23219 1/20 0.52
SLC6A2 P23975 1/20 0.52
MAOB P27338 1/20 0.52
PDE4A P27815 1/20 0.52

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
SCHEMBL4729756 0.97 KDM4E (0.49) KDM4EALDH1A1CYP1A2CASP1TP53
SCHEMBL6280393 0.90 HSP90AA1 (0.48) KDM4EALDH1A1CYP1A2CASP1TP53
SCHEMBL4727368 0.90 HSP90AA1 (0.48) KDM4EALDH1A1CYP1A2CASP1TP53
SCHEMBL6280385 0.90 HSP90AA1 (0.48) KDM4EALDH1A1CYP1A2CASP1TP53
SCHEMBL5086470 0.89 HSP90AA1 (0.46) KDM4EALDH1A1CYP1A2CASP1TP53
SCHEMBL5080647 0.87 MAOA (0.66) KDM4EALDH1A1CYP1A2CASP1TP53
SCHEMBL4727369 0.85 KDM4E (0.48) KDM4EALDH1A1CYP1A2CASP1TP53
SCHEMBL6276764 0.80 KDM4E (0.46) KDM4EALDH1A1CYP1A2CASP1TP53
SCHEMBL5086463 0.80 HSP90AA1 (0.51) KDM4EALDH1A1CYP1A2CASP1TP53
SCHEMBL6268435 0.80 KDM4E (0.47) KDM4EALDH1A1CYP1A2CASP1TP53

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 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080044390-A1 Methods and compositions for the treatment of neurodegenerative disorders CHDI, INCORPORATED 2008-02-21 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 (1 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-20080044390-A1 Methods and compositions for the treatment of neurodegenerative disorders HTT, SNCA, NLN KDM4E 3242/4885ALDH1A1 2348/4885CYP1A2 4587/4885

“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.