SCHEMBL5375591

SCHEMBL5375591

CC(C)(C)OC(=O)CC1(c2ccccc2[N+](=O)[O-])CC1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.42
HTT P42858 1/20 0.42
NPSR1 Q6W5P4 2/20 0.40
KMT2A Q03164 2/20 0.36
NR1D1 P20393 4/20 0.36
LMNA P02545 1/20 0.36
TDP1 Q9NUW8 1/20 0.35
MEN1 O00255 1/20 0.35
CTSD P07339 1/20 0.35
MAPT P10636 1/20 0.35
PDK1 Q15118 1/20 0.34
PDK2 Q15119 1/20 0.34
PDK3 Q15120 1/20 0.34
PDK4 Q16654 1/20 0.34
NPC1 O15118 1/20 0.34
NFKB1 P19838 1/20 0.34
RAB9A P51151 1/20 0.34
NFKB2 Q00653 1/20 0.34
RELA Q04206 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34

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
SCHEMBL17241166 0.84 MAPT (0.45) ALDH1A1HTTKMT2ALMNATDP1
SCHEMBL5375513 0.79 KDM1A (0.38) ALDH1A1MAPTPDK2
SCHEMBL5371530 0.76 MAPT (0.45) ALDH1A1HTTNPSR1KMT2ANR1D1
SCHEMBL28114646 0.74 ALDH1A1 (0.44) ALDH1A1KMT2ALMNATDP1MEN1
SCHEMBL8805015 0.72 MEN1 (0.51) ALDH1A1HTTKMT2ALMNAMEN1
SCHEMBL5366727 0.72 MAPT (0.43) ALDH1A1HTTNPSR1KMT2ANR1D1
SCHEMBL5366689 0.72 CYP2C19 (0.44) ALDH1A1HTTNPSR1KMT2ANR1D1
SCHEMBL28114634 0.71 ALDH1A1 (0.43) ALDH1A1HTTKMT2ALMNATDP1
SCHEMBL2635654 0.70 ALDH1A1 (0.72) ALDH1A1HTTKMT2AMEN1NPC1
SCHEMBL5550066 0.69 KMT2A (0.50) ALDH1A1HTTNPSR1KMT2ALMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7166616-B2 Substituted alkanoic acids AVENTIS PHARMA LIMITED (GB) 2007-01-23 US disclosed
US-20040006056-A1 For therapy of disease states capable of being modulated by the inhibition of cell adhesion; therapy of asthma AVENTIS PHARMA LIMITED (GB) 2004-01-08 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-20040006056-A1 For therapy of disease states capable of being modulated by the inhibition of cell adhesion; therapy of asthma VCAM1, LTB4R, ITGA1 ALDH1A1 354/4885HTT 4087/4885NPSR1 175/4885

“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.