SCHEMBL2996087

SCHEMBL2996087

Cc1c(C(=O)O)c(=O)oc2cc([N+](=O)[O-])ccc12

nearest known ligand 0.53

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CA12 O43570 2/20 0.53
CA9 Q16790 2/20 0.53
MAOB P27338 4/20 0.52
MAOA P21397 3/20 0.52
MAPT P10636 4/20 0.49
MEN1 O00255 3/20 0.49
KMT2A Q03164 3/20 0.49
POLB P06746 2/20 0.48
ALDH1A1 P00352 2/20 0.47
PKM P14618 1/20 0.47
NPY1R P25929 1/20 0.47
NPY2R P49146 1/20 0.47
KDM4E B2RXH2 2/20 0.45
GAA P10253 1/20 0.45
MAP2K1 Q02750 1/20 0.44
HSD17B3 P37058 1/20 0.44
ALPL P05186 1/20 0.44
ALPI P09923 1/20 0.44

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
SCHEMBL6578120 1.00 CA12 (0.53) CA12CA9MAOBMAOAMAPT
SCHEMBL6578090 0.89 CA12 (0.64) CA12CA9MAOBMAOAMAPT
SCHEMBL6578121 0.83 CA12 (0.50) CA12CA9MAOBMAOAMAPT
SCHEMBL2226810 0.80 HSD17B3 (0.71) CA12CA9MAOBMAOAMAPT
SCHEMBL17204726 0.78 CA12 (0.50) CA12CA9MAOBMAOAALDH1A1
SCHEMBL8679670 0.78 SRC (0.53) CA12CA9MAOBMAPTALDH1A1
SCHEMBL18529302 0.76 TDP1 (0.38) CA12CA9MAOBMAOAHSD17B3
SCHEMBL9277041 0.75 CA12 (0.60) CA12CA9MAOBMAOAMAPT
SCHEMBL4246750 0.74 AKR1B1 (0.61) MAOBMAOAMAPTMEN1KMT2A
SCHEMBL5332842 0.74 MAPT (0.63) CA12CA9MAOBMAOAMAPT

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 7 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 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
EP-1124986-B1 NITROCOUMARINS FOR DETECTING ALL MICRO-ORGANISMS BIOMERIEUX SA (FR) 2004-05-06 EP disclosed
US-6555332-B2 Calibration using fluorescence signals BIOMERIEUX S.A. (FR) 2003-04-29 US disclosed
US-20020031795-A1 Nitrocoumarins for detecting all micro-organisms BIOMERIEUX S.A. (FR) 2002-03-14 US disclosed
EP-1124986-A1 NITROCOUMARINS FOR DETECTING ALL MICRO-ORGANISMS Biomerieux S.A. (FR) 2001-08-22 EP disclosed
WO-2000028073-A1 NITROCOUMARINS FOR DETECTING ALL MICRO-ORGANISMS BIOMERIEUX S.A. (FR) 2000-05-18 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 (2 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 CA12 3288/4885CA9 2621/4885MAOB 26/4885
US-20020031795-A1 Nitrocoumarins for detecting all micro-organisms CBR3, CYB5R3, CBR1 CA12 4339/4885CA9 3105/4885MAOB 130/4885

“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.