SCHEMBL5531387

SCHEMBL5531387

CC(=O)Oc1ccc(C(O)C[N+](=O)[O-])cc1OC(C)=O

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.49
CYP2C19 P33261 1/20 0.46
LMNA P02545 2/20 0.45
CYP3A4 P08684 1/20 0.45
HIF1A Q16665 1/20 0.45
ADRB2 P07550 1/20 0.44
KDM4E B2RXH2 2/20 0.43
TSHR P16473 2/20 0.43
GAA P10253 1/20 0.43
RAB9A P51151 1/20 0.43
VCP P55072 1/20 0.42
MAPT P10636 1/20 0.40
NR3C1 P04150 1/20 0.38
CCR5 P51681 1/20 0.37
PTGS2 P35354 1/20 0.37
TOP1 P11387 1/20 0.37
NPC1 O15118 1/20 0.37
SMN1; SMN2 Q16637 2/20 0.36
NFKB1 P19838 1/20 0.36
POLB P06746 1/20 0.36

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
SCHEMBL5526206 1.00 ALDH1A1 (0.49) ALDH1A1CYP2C19LMNACYP3A4HIF1A
SCHEMBL5525324 0.81 ALDH1A1 (0.63) ALDH1A1CYP2C19LMNACYP3A4HIF1A
SCHEMBL5518745 0.81 ALDH1A1 (0.63) ALDH1A1CYP2C19LMNACYP3A4HIF1A
SCHEMBL5523364 0.78 ALDH1A1 (0.45) ALDH1A1CYP2C19LMNACYP3A4ADRB2
SCHEMBL23318966 0.77 HIF1A (0.72) ALDH1A1LMNACYP3A4HIF1AADRB2
SCHEMBL23549436 0.75 LMNA (0.64) ALDH1A1CYP2C19LMNACYP3A4KDM4E
SCHEMBL17357757 0.75 ALDH1A1 (0.50) ALDH1A1CYP2C19LMNACYP3A4KDM4E
SCHEMBL8231214 0.74 KDM4E (0.56) ALDH1A1LMNACYP3A4HIF1AADRB2
Diacetylisoproterenol SCHEMBL11277673 0.74 SLC22A3 (0.58) ALDH1A1CYP2C19LMNACYP3A4HIF1A
SCHEMBL5528364 0.73 ALDH1A1 (0.44) ALDH1A1CYP2C19LMNACYP3A4HIF1A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20050148801-A1 Optically active nitro alcohol derivatives, optically active amino alcohol derivatives, and process for producing thereof JNC CORPORATION (JP) 2005-07-07 US claimed
US-20020193447-A1 Optically active nitro alcohol derivatives, optically active amino alcohol derivatives, and process for producing thereof JNC CORPORATION (JP) 2002-12-19 US claimed
EP-0947498-A1 OPTICALLY ACTIVE NITRO ALCOHOL DERIVATIVES, OPTICALLY ACTIVE AMINO ALCOHOL DERIVATES, AND PROCESS FOR PREPARING THE SAME CHISSO CORPORATION (JP) 1999-10-06 EP claimed
US-7205425-B2 Optically active nitro alcohol derivatives, optically active amino alcohol derivatives, and process for producing thereof CHISSO CORPORATION (JP) 2007-04-17 US disclosed
US-20070060656-A1 Optically active nitro alcohol derivatives, optically active amino alcohol derivatives, and process for producing thereof SHIBASAKI MASAKATSU 2007-03-15 US disclosed
US-20050148801-A1 Optically active nitro alcohol derivatives, optically active amino alcohol derivatives, and process for producing thereof JNC CORPORATION (JP) 2005-07-07 US disclosed
US-6632955-B1 Optically active 1-substituted phenyl-2-nitro alcohol derivatives which are useful pharmaceutical intermediates. Enantiomotphs active 1-substituted phenyl-2-nitro alcohol derivatives. From these nitro alcohol such as albutramin and CHISSO CORPORATION (JP) 2003-10-14 US disclosed
US-20020193447-A1 Optically active nitro alcohol derivatives, optically active amino alcohol derivatives, and process for producing thereof JNC CORPORATION (JP) 2002-12-19 US disclosed
EP-0947498-A1 OPTICALLY ACTIVE NITRO ALCOHOL DERIVATIVES, OPTICALLY ACTIVE AMINO ALCOHOL DERIVATES, AND PROCESS FOR PREPARING THE SAME CHISSO CORPORATION (JP) 1999-10-06 EP 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 (3 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-20050148801-A1 Optically active nitro alcohol derivatives, optically active amino alcohol derivatives, and process for producing thereof ADH1A, ALDH7A1, ADRB1 ALDH1A1 29/4885CYP2C19 150/4885LMNA 2604/4885
US-20070060656-A1 Optically active nitro alcohol derivatives, optically active amino alcohol derivatives, and process for producing thereof ADH1A, ALDH7A1, ADRB1 ALDH1A1 29/4885CYP2C19 150/4885LMNA 2604/4885
US-20020193447-A1 Optically active nitro alcohol derivatives, optically active amino alcohol derivatives, and process for producing thereof ADH1A, ALDH7A1, SARM1 ALDH1A1 24/4885CYP2C19 145/4885LMNA 2693/4885

“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.