SCHEMBL1473281

SCHEMBL1473281

Cc1c([N+](=O)[O-])cncc1[N+](=O)[O-]

nearest known ligand 0.56

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 1/20 0.56
SMN1; SMN2 Q16637 4/20 0.45
TSHR P16473 3/20 0.45
HSD17B10 Q99714 1/20 0.43
CCR6 P51684 1/20 0.42
CYP1A2 P05177 1/20 0.42
CYP3A4 P08684 1/20 0.41
GPR35 Q9HC97 1/20 0.41
ALDH1A1 P00352 5/20 0.41
KMT2A Q03164 3/20 0.41
MAPK1 P28482 2/20 0.41
LMNA P02545 1/20 0.41
HTT P42858 1/20 0.41
MEN1 O00255 2/20 0.40

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
SCHEMBL28072926 0.89 TSHR (0.50) TDP1SMN1; SMN2TSHRHSD17B10CYP1A2
SCHEMBL31093806 0.89 TSHR (0.50) TDP1SMN1; SMN2TSHRHSD17B10CYP1A2
SCHEMBL29655263 0.85 CYP1A2 (0.44) TDP1SMN1; SMN2TSHRHSD17B10CYP1A2
SCHEMBL16026726 0.85 TSHR (0.44) TDP1SMN1; SMN2TSHRHSD17B10CYP3A4
SCHEMBL951700 0.85 CYP1A2 (0.44) TDP1SMN1; SMN2TSHRHSD17B10CYP1A2
SCHEMBL26985016 0.85 GPR35 (0.44) TDP1SMN1; SMN2TSHRHSD17B10CYP1A2
SCHEMBL30746531 0.82 TDP1 (0.39) TDP1SMN1; SMN2TSHRHSD17B10CYP1A2
SCHEMBL20604640 0.82 TDP1 (0.39) TDP1SMN1; SMN2TSHRHSD17B10CYP1A2
SCHEMBL1245686 0.80 TSHR (0.57) TDP1TSHRALDH1A1KMT2AMAPK1
SCHEMBL22120118 0.80 GRIA1 (0.42) TDP1SMN1; SMN2TSHRHSD17B10CYP1A2

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 85 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20160207918-A1 SUBSTITUTED AZAINDOLEOXOACETIC PIPERAZINE DERIVATIVES WITH PROTEASE INHIBITORS VIIV HEALTHCARE UK (NO. 4) LIMITED (GB) 2016-07-21 US disclosed
US-20160207918-A1 SUBSTITUTED AZAINDOLEOXOACETIC PIPERAZINE DERIVATIVES WITH PROTEASE INHIBITORS VIIV HEALTHCARE UK (NO. 4) LIMITED (GB) 2016-07-21 US disclosed
US-20160152615-A1 PRODRUGS OF SUBSTITUTED AZAINDOLEOXOACETIC PIPERAZINE DERIVATIVES VIIV HEALTHCARE UK (NO. 4) LIMITED (GB) 2016-06-02 US disclosed
US-20160152615-A1 PRODRUGS OF SUBSTITUTED AZAINDOLEOXOACETIC PIPERAZINE DERIVATIVES VIIV HEALTHCARE UK (NO. 4) LIMITED (GB) 2016-06-02 US disclosed
US-20160152615-A1 PRODRUGS OF SUBSTITUTED AZAINDOLEOXOACETIC PIPERAZINE DERIVATIVES VIIV HEALTHCARE UK (NO. 4) LIMITED (GB) 2016-06-02 US disclosed
US-20160075703-A1 SUBSTITUTED AZAINDOLEOXOACETIC PIPERAZINE DERIVATIVES VIIV HEALTHCARE UK (NO. 4) LIMITED (GB) 2016-03-17 US disclosed
US-20160075703-A1 SUBSTITUTED AZAINDOLEOXOACETIC PIPERAZINE DERIVATIVES VIIV HEALTHCARE UK (NO. 4) LIMITED (GB) 2016-03-17 US disclosed
US-20150329543-A1 PRODRUGS OF SUBSTITUTED AZAINDOLEOXOACETIC PIPERAZINE DERIVATIVES VIIV HEALTHCARE UK (NO. 4) LIMITED (GB) 2015-11-19 US disclosed
US-20150329543-A1 PRODRUGS OF SUBSTITUTED AZAINDOLEOXOACETIC PIPERAZINE DERIVATIVES VIIV HEALTHCARE UK (NO. 4) LIMITED (GB) 2015-11-19 US disclosed
US-20150259342-A1 SUBSTITUTED AZAINDOLEOXOACETIC PIPERAZINE DERIVATIVES VIIV HEALTHCARE UK (NO. 4) LIMITED (GB) 2015-09-17 US disclosed
EP-1513832-A2 INDOLE, AZAINDOLE AND RELATED HETEROCYCLIC 4-ALKENYL PIPERIDINE AMIDES Bristol-Myers Squibb Company (US) 2005-03-16 EP disclosed
WO-2005004801-A2 INDOLE, AZAINDOLE AND RELATED HETEROCYCLIC N-SUBSTITUTED PIPERAZINE DERIVATIVES BRISTOL-MYERS SQUIBB COMPANY (US) 2005-01-20 WO disclosed
US-20040186292-A1 Indole, azaindole and related heterocyclic 4-alkenyl piperidine amides VIIV HEALTHCARE UK (NO. 5) LIMITED (GB) 2004-09-23 US disclosed
US-20040110785-A1 Composition and antiviral activity of substituted azaindoleoxoacetic piperazine derivatives VIIV HEALTHCARE UK (NO. 4) LIMITED (GB) 2004-06-10 US disclosed
WO-2004043337-A2 INDOLE, AZAINDOLE AND RELATED HETEROCYCLIC 4-ALKENYL PIPERIDINE AMIDES BRISTOL-MYERS SQUIBB COMPANY (US) 2004-05-27 WO disclosed
US-20040063744-A1 Indole, azaindole and related heterocyclic 4-alkenyl piperidine amides VIIV HEALTHCARE UK (NO. 5) LIMITED (GB) 2004-04-01 US disclosed
EP-1363705-A1 COMPOSITION AND ANTIVIRAL ACTIVITY OF SUBSTITUTED AZAINDOLEOXOACETIC PIPERAZINE DERIVATIVES BRISTOL-MYERS SQUIBB COMPANY (US) 2003-11-26 EP disclosed
US-20030207910-A1 Treatment of HIV and AIDS VIIV HEALTHCARE UK (NO. 4) LIMITED (GB) 2003-11-06 US disclosed
US-20030069266-A1 Aids therapy VIIV HEALTHCARE UK (NO. 4) LIMITED (GB) 2003-04-10 US disclosed
WO-2002062423-A1 COMPOSITION AND ANTIVIRAL ACTIVITY OF SUBSTITUTED AZAINDOLEOXOACETIC PIPERAZINE DERIVATIVES BRISTOL-MYERS SQUIBB COMPANY (US) 2002-08-15 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 (10 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-20160152615-A1 PRODRUGS OF SUBSTITUTED AZAINDOLEOXOACETIC PIPERAZINE DERIVATIVES ITPA, IMPDH2, IDO1 TDP1 2453/4885SMN1; SMN2 4770/4885TSHR 4407/4885
US-20040110785-A1 Composition and antiviral activity of substituted azaindoleoxoacetic piperazine derivatives ITPA, IDO1, IDO2 TDP1 2969/4885SMN1; SMN2 4726/4885TSHR 4796/4885
US-20040063744-A1 Indole, azaindole and related heterocyclic 4-alkenyl piperidine amides IDO1, IDO2, INMT TDP1 2601/4885SMN1; SMN2 4654/4885TSHR 4331/4885
US-20160075703-A1 SUBSTITUTED AZAINDOLEOXOACETIC PIPERAZINE DERIVATIVES ITPA, IDO1, IDO2 TDP1 3729/4885SMN1; SMN2 4861/4885TSHR 4605/4885
US-20030069266-A1 Aids therapy ENTPD5, CCR5, ITPA TDP1 2210/4885SMN1; SMN2 4783/4885TSHR 4799/4885
US-20040186292-A1 Indole, azaindole and related heterocyclic 4-alkenyl piperidine amides IDO1, IDO2, INMT TDP1 2601/4885SMN1; SMN2 4654/4885TSHR 4331/4885
US-20150329543-A1 PRODRUGS OF SUBSTITUTED AZAINDOLEOXOACETIC PIPERAZINE DERIVATIVES ITPA, IMPDH2, IDO1 TDP1 2453/4885SMN1; SMN2 4770/4885TSHR 4407/4885
US-20150259342-A1 SUBSTITUTED AZAINDOLEOXOACETIC PIPERAZINE DERIVATIVES ITPA, IDO1, IDO2 TDP1 3729/4885SMN1; SMN2 4861/4885TSHR 4605/4885
US-20160207918-A1 SUBSTITUTED AZAINDOLEOXOACETIC PIPERAZINE DERIVATIVES WITH PROTEASE INHIBITORS PREP, PEPD, DNPEP TDP1 2761/4885SMN1; SMN2 4851/4885TSHR 4744/4885
US-20030207910-A1 Treatment of HIV and AIDS CD4, CCR5, IDO1 TDP1 3357/4885SMN1; SMN2 4844/4885TSHR 4827/4885

“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.