SCHEMBL4735451

SCHEMBL4735451

CCc1ccc(C(OC)OC)cc1[N+](=O)[O-]

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PDK1 Q15118 1/20 0.49
ALOX15 P16050 1/20 0.37
ALOX12 P18054 1/20 0.37
ALDH1A1 P00352 4/20 0.37
CYP2D6 P10635 1/20 0.37
L3MBTL1 Q9Y468 1/20 0.37
TDP1 Q9NUW8 2/20 0.36
CYP1A2 P05177 1/20 0.36
MAPT P10636 2/20 0.36
LMNA P02545 1/20 0.36
NPC1 O15118 2/20 0.35
RAB9A P51151 2/20 0.35
SMN1; SMN2 Q16637 1/20 0.35
MEN1 O00255 1/20 0.35
CYP3A4 P08684 1/20 0.35
CYP2C19 P33261 1/20 0.35
KMT2A Q03164 1/20 0.35
POLB P06746 1/20 0.35
HTT P42858 1/20 0.35
SNCA P37840 1/20 0.35

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
SCHEMBL541077 0.80 PARP1 (0.46) ALOX15ALDH1A1L3MBTL1TDP1MAPT
SCHEMBL11838138 0.80 ALDH1A1 (0.51) ALDH1A1TDP1MAPTLMNANPC1
SCHEMBL7383304 0.79 ALDH1A1 (0.51) ALDH1A1TDP1MAPTLMNASMN1; SMN2
SCHEMBL31347515 0.79 ALDH1A1 (0.51) ALDH1A1TDP1MAPTLMNASMN1; SMN2
SCHEMBL16959626 0.79 PDK1 (0.50) PDK1ALOX15ALOX12ALDH1A1CYP2D6
SCHEMBL7828890 0.76 ALDH1A1 (0.51) ALOX15ALDH1A1TDP1MAPTCYP3A4
SCHEMBL16951105 0.76 PDK1 (0.48) PDK1ALOX15ALOX12ALDH1A1CYP2D6
SCHEMBL2490861 0.75 TDP1 (0.53) ALDH1A1TDP1LMNARAB9ASMN1; SMN2
SCHEMBL8185669 0.75 GPR35 (0.51) ALOX15ALOX12ALDH1A1L3MBTL1TDP1
SCHEMBL14568010 0.75 TSHR (0.38) ALDH1A1TDP1MAPTLMNACYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080176862-A1 Cognitive impairment, Alzheimer disease, neurodegeneration, dementia; such as 3'-(2-amino-4-(2-chloropyridin-4-yl)-1-methyl-5-oxo-4,5-dihydro-1H-imidazol-4-yl)-5-chlorobiphenyl-3-yl methanesulfonate; Beta site APP Cleaving Enzyme (BACE) inhibitors ASTRAZENECA AB (SE) 2008-07-24 US disclosed
US-20080176862-A1 Cognitive impairment, Alzheimer disease, neurodegeneration, dementia; such as 3'-(2-amino-4-(2-chloropyridin-4-yl)-1-methyl-5-oxo-4,5-dihydro-1H-imidazol-4-yl)-5-chlorobiphenyl-3-yl methanesulfonate; Beta site APP Cleaving Enzyme (BACE) inhibitors ASTRAZENECA AB (SE) 2008-07-24 US disclosed
WO-2008076046-A1 NOVEL 2-AMINO-5, 5-DIARYL-IMIDAZOL-4-ONES ASTRAZENECA AB (SE) 2008-06-26 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 (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-20080176862-A1 Cognitive impairment, Alzheimer disease, neurodegeneration, dementia; such as 3'-(2-amino-4-(2-chloropyridin-4-yl)-1-methyl-5-oxo-4,5-dihydro-1H-imidazol-4-yl)-5-chlorobiphenyl-3-yl methanesulfonate; Beta site APP Cleaving Enzyme (BACE) inhibitors BACE1, BACE2, PSEN1 PDK1 4013/4885ALOX15 1842/4885ALOX12 2401/4885

“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.