SCHEMBL1763313

SCHEMBL1763313

COc1ccc(-c2ccncc2[N+](=O)[O-])cc1

nearest known ligand 0.60

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GAA P10253 1/20 0.60
HTT P42858 1/20 0.60
HTR7 P34969 1/20 0.51
RPS6KA3 P51812 1/20 0.47
SLC22A12 Q96S37 2/20 0.44
APP P05067 1/20 0.43
CCNE2 O96020 1/20 0.43
CDK4 P11802 1/20 0.43
CCND1 P24385 1/20 0.43
CCNE1 P24864 1/20 0.43
CDK2 P24941 1/20 0.43
KMT2A Q03164 2/20 0.43
NPC1 O15118 2/20 0.43
MAPT P10636 1/20 0.43
MERTK Q12866 1/20 0.43
PIK3CA P42336 1/20 0.41
PIK3CB P42338 1/20 0.41
PIK3CG P48736 1/20 0.41
MEN1 O00255 1/20 0.41
CYP11B1 P15538 2/20 0.41

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
SCHEMBL224170 0.88 CYP11B2 (0.59) GAAHTTSLC22A12NPC1MAPT
SCHEMBL11908199 0.83 RPS6KA3 (0.43) GAAHTTRPS6KA3SLC22A12KMT2A
SCHEMBL5918060 0.81 PTAFR (0.50) GAAHTTKMT2ANPC1MAPT
SCHEMBL29939436 0.80 ALDH1A1 (0.57) GAAHTTRPS6KA3SLC22A12KMT2A
SCHEMBL28763125 0.80 RPS6KA3 (0.58) GAAHTTRPS6KA3SLC22A12KMT2A
SCHEMBL3591834 0.80 ALDH1A1 (0.57) GAAHTTRPS6KA3SLC22A12KMT2A
SCHEMBL3171796 0.80 MEN1 (0.45) HTTSLC22A12KMT2AMAPTMEN1
SCHEMBL4952534 0.80 AHR (0.42) GAAHTTSLC22A12KMT2ANPC1
SCHEMBL20189898 0.79 ALDH1A1 (0.61) HTTRPS6KA3CDK2KMT2AMAPT
SCHEMBL29973546 0.79 ALDH1A1 (0.61) HTTRPS6KA3CDK2KMT2AMAPT

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 67 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-1549313-A1 COMPOSITION AND ANTIVIRAL ACTIVITY OF SUBSTITUTED AZAINDOLEOXOACETIC PIPERAZINE DERIVATIVES Bristol-Myers Squibb Company (US) 2005-07-06 EP disclosed
EP-1541557-A1 PHENYLPYRIDINE COMPOUND AND BACTERICIDAL COMPOSITION CONTAINING THE SAME Sumitomo Chemical Company, Limited (JP) 2005-06-15 EP disclosed
CN-1612763-A Composition and antiviral activity of substituted azaindoleoxoacetic piperazine derivatives BRISTOL MYERS SQUIBB CO (US) 2005-05-04 CN disclosed
US-20050090522-A1 Composition and antiviral activity of substituted azaindoleoxoacetic piperazine derivatives VIIV HEALTHCARE UK (NO. 4) LIMITED (GB) 2005-04-28 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-2004014380-A1 COMPOSITION AND ANTIVIRAL ACTIVITY OF SUBSTITUTED AZAINDOLEOXOACETIC PIPERAZINE DERIVATIVES BRISTOL-MYERS SQUIBB COMPANY (US) 2004-02-19 WO 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 (9 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 GAA 590/4885HTT 4106/4885HTR7 1663/4885
US-20040110785-A1 Composition and antiviral activity of substituted azaindoleoxoacetic piperazine derivatives ITPA, IDO1, IDO2 GAA 533/4885HTT 3152/4885HTR7 1336/4885
US-20160075703-A1 SUBSTITUTED AZAINDOLEOXOACETIC PIPERAZINE DERIVATIVES ITPA, IDO1, IDO2 GAA 857/4885HTT 4008/4885HTR7 1770/4885
US-20030069266-A1 Aids therapy ENTPD5, CCR5, ITPA GAA 757/4885HTT 3425/4885HTR7 819/4885
US-20150329543-A1 PRODRUGS OF SUBSTITUTED AZAINDOLEOXOACETIC PIPERAZINE DERIVATIVES ITPA, IMPDH2, IDO1 GAA 590/4885HTT 4106/4885HTR7 1663/4885
US-20050090522-A1 Composition and antiviral activity of substituted azaindoleoxoacetic piperazine derivatives ITPA, IDO1, IDO2 GAA 533/4885HTT 3152/4885HTR7 1336/4885
US-20150259342-A1 SUBSTITUTED AZAINDOLEOXOACETIC PIPERAZINE DERIVATIVES ITPA, IDO1, IDO2 GAA 857/4885HTT 4008/4885HTR7 1770/4885
US-20160207918-A1 SUBSTITUTED AZAINDOLEOXOACETIC PIPERAZINE DERIVATIVES WITH PROTEASE INHIBITORS PREP, PEPD, DNPEP GAA 227/4885HTT 3843/4885HTR7 2271/4885
US-20030207910-A1 Treatment of HIV and AIDS CD4, CCR5, IDO1 GAA 699/4885HTT 3754/4885HTR7 856/4885

“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.