SCHEMBL2117435

SCHEMBL2117435

O=Cc1cc([N+](=O)[O-])ccc1S[N+](=O)[O-]

nearest known ligand 0.57

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ERN1 O75460 2/20 0.57
TXNRD1 Q16881 2/20 0.47
TXNRD3 Q86VQ6 2/20 0.47
TXNRD2 Q9NNW7 2/20 0.47
ALDH1A1 P00352 4/20 0.46
PTPN1 P18031 1/20 0.43
GAA P10253 4/20 0.40
MAPT P10636 3/20 0.40
PTGES O14684 1/20 0.40
PDE7A Q13946 1/20 0.40
THRB P10828 1/20 0.40
TSHR P16473 2/20 0.39
LMNA P02545 1/20 0.39
MEN1 O00255 1/20 0.39
POLB P06746 1/20 0.39
KMT2A Q03164 1/20 0.39
HSD17B10 Q99714 1/20 0.39
TDP1 Q9NUW8 1/20 0.39
NPSR1 Q6W5P4 1/20 0.39
PTPRC P08575 1/20 0.38

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
SCHEMBL16306939 0.83 ERN1 (0.57) ERN1TXNRD1TXNRD3TXNRD2ALDH1A1
SCHEMBL7694234 0.83 ERN1 (0.57) ERN1TXNRD1TXNRD3TXNRD2ALDH1A1
SCHEMBL11215635 0.83 ERN1 (0.57) ERN1TXNRD1TXNRD3TXNRD2ALDH1A1
SCHEMBL27985725 0.80 ERN1 (0.54) ERN1TXNRD1TXNRD3TXNRD2ALDH1A1
SCHEMBL16295003 0.79 ERN1 (0.53) ERN1TXNRD1TXNRD3TXNRD2ALDH1A1
SCHEMBL2855080 0.79 ERN1 (0.53) ERN1TXNRD1TXNRD3TXNRD2ALDH1A1
SCHEMBL3067225 0.79 ERN1 (0.53) ERN1TXNRD1TXNRD3TXNRD2ALDH1A1
SCHEMBL3088774 0.78 ERN1 (0.51) ERN1TXNRD1TXNRD3TXNRD2ALDH1A1
SCHEMBL4748682 0.78 PDE7A (0.64) ERN1TXNRD1TXNRD3TXNRD2ALDH1A1
SCHEMBL2652355 0.77 ERN1 (0.69) ERN1TXNRD1TXNRD3TXNRD2ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20160175303-A1 SYNTHESIS OF NEW BENZOTHIAZOLE DERIVATIVES AS POTENTIAL ANTI-TUBERCULAR AGENTS COUNCIL OF SCIENTIFIC AND INDUSTRIAL RESEARCH (IN) 2016-06-23 US claimed
US-20120095021-A1 SYNTHSIS OF NEW BENZOTHIAZOLE DERIVATIVES AS POTENTIAL ANTI-TUBERCULAR AGENTS COUNCIL OF SCIENTIFIC AND INDUSTRIAL RESEARCH 2012-04-19 US claimed
US-9949970-B2 Synthesis of new benzothiazole derivatives as potential anti-tubercular agents COUNCIL OF SCIENTIFIC AND INDUSTRIAL RESEARCH (IN) 2018-04-24 US disclosed
US-20160175303-A1 SYNTHESIS OF NEW BENZOTHIAZOLE DERIVATIVES AS POTENTIAL ANTI-TUBERCULAR AGENTS COUNCIL OF SCIENTIFIC AND INDUSTRIAL RESEARCH (IN) 2016-06-23 US disclosed
US-9273039-B2 Synthesis of new benzothiazole derivatives as potential anti-tubercular agents COUNCIL OF SCIENTIFIC AND INDUSTRIAL RESEARCH (IN) 2016-03-01 US disclosed
US-20120095021-A1 SYNTHSIS OF NEW BENZOTHIAZOLE DERIVATIVES AS POTENTIAL ANTI-TUBERCULAR AGENTS COUNCIL OF SCIENTIFIC AND INDUSTRIAL RESEARCH 2012-04-19 US 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-20160175303-A1 SYNTHESIS OF NEW BENZOTHIAZOLE DERIVATIVES AS POTENTIAL ANTI-TUBERCULAR AGENTS TST, TBCA, SDHA ERN1 1709/4885TXNRD1 470/4885TXNRD3 898/4885
US-20120095021-A1 SYNTHSIS OF NEW BENZOTHIAZOLE DERIVATIVES AS POTENTIAL ANTI-TUBERCULAR AGENTS TST, SDHB, SDHA ERN1 2130/4885TXNRD1 336/4885TXNRD3 982/4885

“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.