SCHEMBL6235981

SCHEMBL6235981

O=C(OCCCCCCn1ccc2cc([N+](=O)[O-])ccc21)c1cccnc1

nearest known ligand 0.55

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
LMNA P02545 1/20 0.49
MAPT P10636 5/20 0.48
RXFP1 Q9HBX9 1/20 0.48
L3MBTL1 Q9Y468 1/20 0.46
MEN1 O00255 1/20 0.43
ALDH1A1 P00352 1/20 0.43
HPGD P15428 1/20 0.43
KMT2A Q03164 1/20 0.43
CRHBP P24387 1/20 0.43
HTT P42858 1/20 0.43
CRHR2 Q13324 1/20 0.43

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
SCHEMBL6233916 0.80 MEN1 (0.43) MEN1KMT2A
SCHEMBL6230447 0.74 PLG (0.46) MAPT
SCHEMBL10430002 0.73 PLG (0.46)
SCHEMBL7079553 0.72 NPC1 (0.48) MAPTALDH1A1
SCHEMBL31661470 0.72 NPC1 (0.48) MAPTALDH1A1
SCHEMBL21243071 0.72 LMNA (0.82) LMNAMAPTL3MBTL1MEN1ALDH1A1
SCHEMBL7921048 0.72 KRAS (0.47) L3MBTL1
SCHEMBL31735444 0.71 MEN1 (0.46) MAPTMEN1KMT2A
SCHEMBL8816083 0.71 MAPT (0.64) LMNAMAPTRXFP1L3MBTL1MEN1
SCHEMBL17087080 0.71 MAPT (0.70) LMNAMAPTRXFP1L3MBTL1MEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20040063758-A1 INHIBITORS OF BACTERIAL NAD SYNTHETASE BROUILLETTE WAYNE J (US) 2004-04-01 US claimed
JP-2002509149-A 2002-03-26 JP claimed
EP-1109805-A1 INHIBITORS OF BACTERIAL NAD SYNTHETASE The UAB Research Foundation (US) 2001-06-27 EP claimed
EP-1047692-A1 METHODS OF SYNTHESIZING AND SCREENING INHIBITORS OF BACTERIAL NAD SYNTHETASE ENZYME, COMPOUNDS THEREOF AND METHODS OF TREATING BACTERIAL AND MICROBIAL INFECTIONS WITH THESE INHIBITORS THE UAB RESEARCH FOUNDATION (US) 2000-11-02 EP claimed
WO-2000010996-A1 INHIBITORS OF BACTERIAL NAD SYNTHETASE THE UAB RESEARCH FOUNDATION (US) 2000-03-02 WO claimed
WO-1999036422-A1 METHODS OF SYNTHESIZING AND SCREENING INHIBITORS OF BACTERIAL NAD SYNTHETASE ENZYME, COMPOUNDS THEREOF, AND METHODS OF TREATING BACTERIAL AND MICROBIAL INFECTIONS WITH INHIBITORS OF BACTERIAL NAD SYNTHETASE ENZYME THE UAB RESEARCH FOUNDATION (US) 1999-07-22 WO claimed
WO-2005002337-A1 DISINFECTANT COMPOSITIONS AND METHODS VIRTUAL DRUG DEVELOPMENT, INC. (US) 2005-01-13 WO disclosed
EP-1047692-B1 METHODS OF SYNTHESIZING AND SCREENING INHIBITORS OF BACTERIAL NAD SYNTHETASE ENZYME, COMPOUNDS THEREOF AND METHODS OF TREATING BACTERIAL AND MICROBIAL INFECTIONS WITH THESE INHIBITORS UAB RESEARCH FOUNDATION (US) 2004-07-21 EP disclosed
US-6727237-B2 Inhibitors of bacterial NAD synthetase BROUILLETTE WAYNE J (US) 2004-04-27 US disclosed
US-20040063758-A1 INHIBITORS OF BACTERIAL NAD SYNTHETASE BROUILLETTE WAYNE J (US) 2004-04-01 US disclosed
US-6500852-B1 ENZYME INHIBITORS OF BACTERIAL NICOTINAMIDE ADENINE DINUCLEOTIDE (NAD) ENZYME LYASES USED AS BACTERICIDES, MICROBIOCIDE, ANTISEPTICS OR ANTIBIOTICS UNIVERSITY OF ALABAMA RESEARCH FOUNDATION 2002-12-31 US disclosed
EP-1109805-A1 INHIBITORS OF BACTERIAL NAD SYNTHETASE The UAB Research Foundation (US) 2001-06-27 EP disclosed
EP-1047692-A1 METHODS OF SYNTHESIZING AND SCREENING INHIBITORS OF BACTERIAL NAD SYNTHETASE ENZYME, COMPOUNDS THEREOF AND METHODS OF TREATING BACTERIAL AND MICROBIAL INFECTIONS WITH THESE INHIBITORS THE UAB RESEARCH FOUNDATION (US) 2000-11-02 EP disclosed
WO-2000010996-A1 INHIBITORS OF BACTERIAL NAD SYNTHETASE THE UAB RESEARCH FOUNDATION (US) 2000-03-02 WO disclosed
WO-1999036422-A1 METHODS OF SYNTHESIZING AND SCREENING INHIBITORS OF BACTERIAL NAD SYNTHETASE ENZYME, COMPOUNDS THEREOF, AND METHODS OF TREATING BACTERIAL AND MICROBIAL INFECTIONS WITH INHIBITORS OF BACTERIAL NAD SYNTHETASE ENZYME THE UAB RESEARCH FOUNDATION (US) 1999-07-22 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-20040063758-A1 INHIBITORS OF BACTERIAL NAD SYNTHETASE COASY, NADK, NQO1 LMNA 2821/4885MAPT 3209/4885RXFP1 3908/4885

“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.