SCHEMBL881350

SCHEMBL881350

N[C@@H](Cc1ccccc1)C(=O)Nc1ncc([N+](=O)[O-])s1

nearest known ligand 0.63

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 9/20 0.63
KMT2A Q03164 9/20 0.63
RAB9A P51151 7/20 0.63
ATG4B Q9Y4P1 6/20 0.63
NPC1 O15118 6/20 0.63
MAPT P10636 4/20 0.63
HTT P42858 2/20 0.63
CDK2 P24941 1/20 0.63
GSK3A P49840 1/20 0.63
GSK3B P49841 1/20 0.63
DYRK1A Q13627 1/20 0.63
HIPK4 Q8NE63 1/20 0.63
CLK4 Q9HAZ1 1/20 0.63
ALDH1A1 P00352 3/20 0.59
LMNA P02545 2/20 0.58
SMN1; SMN2 Q16637 1/20 0.58
NPSR1 Q6W5P4 1/20 0.56
PKM P14618 2/20 0.55
NSD2 O96028 1/20 0.54
ALPL P05186 1/20 0.54

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
Hydrochloric Acid SCHEMBL1392255 0.99 MEN1 (0.61) MEN1KMT2ARAB9AATG4BNPC1
Hydrochloric Acid SCHEMBL1392257 0.99 MEN1 (0.61) MEN1KMT2ARAB9AATG4BNPC1
SCHEMBL375800 0.84 MEN1 (0.60) MEN1KMT2ARAB9AATG4BNPC1
SCHEMBL6162732 0.81 NPC1 (0.53) MEN1KMT2ARAB9ANPC1MAPT
SCHEMBL10253050 0.81 NPC1 (0.53) MEN1KMT2ARAB9ANPC1MAPT
SCHEMBL18529268 0.80 ATG4B (0.67) MEN1KMT2ARAB9AATG4BNPC1
SCHEMBL13694246 0.79 MEN1 (0.77) MEN1KMT2ARAB9AATG4BNPC1
SCHEMBL376024 0.79 MEN1 (0.54) MEN1KMT2ARAB9AATG4BNPC1
SCHEMBL10287245 0.79 ALDH1A1 (0.47) MEN1KMT2AMAPTHTTCDK2
SCHEMBL18529266 0.77 RAB9A (1.00) MEN1KMT2ARAB9AATG4BNPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9376430-B2 Broad spectrum benzothiophene-nitrothiazolide and other antimicrobials UNIVERSITY OF VIRGINIA PATENT FOUNDATION (US) 2016-06-28 US disclosed
US-9376430-B2 Broad spectrum benzothiophene-nitrothiazolide and other antimicrobials UNIVERSITY OF VIRGINIA PATENT FOUNDATION (US) 2016-06-28 US disclosed
US-9333193-B2 Compositions and methods for treating tuberculosis UNIVERSITY OF VIRGINIA PATENT FOUNDATION (US) 2016-05-10 US disclosed
US-9333193-B2 Compositions and methods for treating tuberculosis UNIVERSITY OF VIRGINIA PATENT FOUNDATION (US) 2016-05-10 US disclosed
EP-2408770-B1 BROAD SPECTRUM BENZOTHIOPHENE-NITROTHIAZOLIDE AND OTHER ANTIMICROBIALS Univ Virginia Patent Found (US) 2014-11-05 EP disclosed
US-8835644-B2 Broad spectrum benzothiophene-nitrothiazolide and other antimicrobials UNIVERSITY OF VIRGINIA PATENT FOUNDATION (US) 2014-09-16 US disclosed
US-8835644-B2 Broad spectrum benzothiophene-nitrothiazolide and other antimicrobials UNIVERSITY OF VIRGINIA PATENT FOUNDATION (US) 2014-09-16 US disclosed
WO-2012040170-A2 COMPOSITIONS AND METHODS FOR TREATING TUBERCULOSIS UNIVERSITY OF VIRGINIA PATENT FOUNDATION (US) 2012-03-29 WO disclosed
US-20120010187-A1 BROAD SPECTRUM BENZOTHIOPHENE-NITROTHIAZOLIDE AND OTHER ANTIMICROBIALS UNIVERSITY OF VIRGINIA PATENT FOUNDATION (US) 2012-01-12 US disclosed
US-20120010187-A1 BROAD SPECTRUM BENZOTHIOPHENE-NITROTHIAZOLIDE AND OTHER ANTIMICROBIALS UNIVERSITY OF VIRGINIA PATENT FOUNDATION (US) 2012-01-12 US disclosed
WO-2010107736-A2 BROAD SPECTRUM BENZOTHIOPHENE-NITROTHIAZOLIDE AND OTHER ANTIMICROBIALS UNIVERSITY OF VIRGINIA PATENT FOUNDATION (US) 2010-09-23 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-20120010187-A1 BROAD SPECTRUM BENZOTHIOPHENE-NITROTHIAZOLIDE AND OTHER ANTIMICROBIALS NMT1, MLEC, EPN1 MEN1 2908/4885KMT2A 4279/4885RAB9A 3418/4885

“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.