SCHEMBL2993376

SCHEMBL2993376

COC(=O)CCCNS(=O)(=O)c1ccc2c([N+](=O)[O-])cccc2c1

nearest known ligand 0.67

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 0.67
MAPK1 P28482 1/20 0.48
LMNA P02545 1/20 0.47
CYP3A4 P08684 3/20 0.46
CYP2C9 P11712 3/20 0.46
CYP2C19 P33261 3/20 0.46
CYP1A2 P05177 2/20 0.46
CYP2D6 P10635 2/20 0.46
MEN1 O00255 2/20 0.45
KMT2A Q03164 2/20 0.45
TP53 P04637 1/20 0.45
NPY5R Q15761 3/20 0.43
HTT P42858 2/20 0.43
MAPT P10636 2/20 0.43
GAA P10253 1/20 0.43
TDP1 Q9NUW8 2/20 0.42
L3MBTL1 Q9Y468 1/20 0.42
BDKRB1 P46663 1/20 0.41

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
SCHEMBL2990276 0.92 ALDH1A1 (0.67) ALDH1A1MAPK1LMNACYP3A4CYP2C9
SCHEMBL2990689 0.81 NPY5R (0.50) ALDH1A1LMNACYP3A4CYP2C19CYP1A2
SCHEMBL6787532 0.81 ALDH1A1 (1.00) ALDH1A1LMNANPY5RGAA
SCHEMBL4802102 0.79 ALDH1A1 (0.53) ALDH1A1MAPK1LMNACYP3A4CYP2C9
SCHEMBL8973925 0.78 KMT2A (0.49) ALDH1A1MAPK1KMT2AGAATDP1
SCHEMBL2991572 0.77 ALDH1A1 (0.71) ALDH1A1MAPK1LMNACYP3A4CYP2C9
SCHEMBL14093751 0.77 ALDH1A1 (0.60) ALDH1A1LMNAMEN1KMT2AMAPT
SCHEMBL5653238 0.72 ALDH1A1 (0.54) ALDH1A1LMNAMEN1KMT2AHTT
SCHEMBL4802117 0.72 ADAMTS4 (0.41) ALDH1A1MAPK1HTTTDP1L3MBTL1
SCHEMBL28147718 0.72 ALDH1A1 (0.71) ALDH1A1MAPK1LMNAMAPTGAA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100173332-A1 Method for the Fluorescent Detection of Nitroreductase Activity Using Nitro-Substituted Aromatic Compounds AUCKLAND UNISERVICES LIMITED 2010-07-08 US claimed
WO-2008030120-A1 A METHOD FOR THE FLUORESCENT DETECTION OF NITROREDUCTASE ACTIVITY USING NITRO-SUBSTITUTED AROMATIC COMPOUNDS AUCKLAND UNISERVICES LIMITED (NZ) 2008-03-13 WO claimed
US-20100173332-A1 Method for the Fluorescent Detection of Nitroreductase Activity Using Nitro-Substituted Aromatic Compounds AUCKLAND UNISERVICES LIMITED 2010-07-08 US disclosed
WO-2008030120-A1 A METHOD FOR THE FLUORESCENT DETECTION OF NITROREDUCTASE ACTIVITY USING NITRO-SUBSTITUTED AROMATIC COMPOUNDS AUCKLAND UNISERVICES LIMITED (NZ) 2008-03-13 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-20100173332-A1 Method for the Fluorescent Detection of Nitroreductase Activity Using Nitro-Substituted Aromatic Compounds BLVRB, POR, CBR3 ALDH1A1 119/4885MAPK1 4517/4885LMNA 3807/4885

“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.