SCHEMBL1763556

SCHEMBL1763556

O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(Br)nccc12

nearest known ligand 0.54

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CYP2C9 P11712 5/20 0.54
CYP2C19 P33261 6/20 0.48
CYP2D6 P10635 5/20 0.48
CYP3A4 P08684 3/20 0.48
CYP1A2 P05177 1/20 0.47
CYP2C8 P10632 1/20 0.47
CYP2B6 P20813 1/20 0.47
KCNH2 Q12809 1/20 0.47
RAB9A P51151 1/20 0.46
KMT2A Q03164 1/20 0.43
POLB P06746 1/20 0.43
LMNA P02545 2/20 0.42
KDM4E B2RXH2 1/20 0.41
ALDH1A1 P00352 1/20 0.41
SLC6A7 Q99884 1/20 0.40
KIT P10721 1/20 0.40
ALOX5 P09917 1/20 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
SCHEMBL9942619 0.88 CYP2C9 (0.55) CYP2C9CYP2C19CYP2D6CYP3A4CYP1A2
SCHEMBL1763354 0.87 CYP2C9 (0.54) CYP2C9CYP2C19CYP2D6CYP3A4CYP1A2
SCHEMBL1763508 0.85 CYP2C19 (0.70) CYP2C9CYP2C19CYP2D6CYP3A4SLC6A7
SCHEMBL1763507 0.85 CYP2C19 (0.70) CYP2C9CYP2C19CYP2D6CYP3A4SLC6A7
SCHEMBL1763504 0.84 CYP2C9 (0.52) CYP2C9CYP2C19CYP2D6CYP3A4CYP1A2
SCHEMBL1763615 0.83 CYP2C9 (0.51) CYP2C9CYP2C19CYP2D6CYP3A4CYP1A2
SCHEMBL1763013 0.83 CYP2C9 (0.50) CYP2C9CYP2C19CYP2D6CYP3A4CYP1A2
SCHEMBL1763301 0.82 RAB9A (0.51) CYP2C9CYP2C19CYP2D6CYP3A4CYP1A2
SCHEMBL1763352 0.82 CYP2C9 (0.54) CYP2C9CYP2C19CYP2D6CYP3A4CYP1A2
SCHEMBL1763089 0.82 CYP2C9 (0.52) CYP2C9CYP2C19CYP2D6CYP3A4CYP1A2

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 56 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
US-20080119480-A1 COMPOSITION AND ANTIVIRAL ACTIVITY OF SUBSTITUTED AZAINDOLEOXOACETIC PIPERAZINE DERIVATIVES BRISTOL-MYERS SQUIBB COMPANY 2008-05-22 US disclosed
US-20080119480-A1 COMPOSITION AND ANTIVIRAL ACTIVITY OF SUBSTITUTED AZAINDOLEOXOACETIC PIPERAZINE DERIVATIVES BRISTOL-MYERS SQUIBB COMPANY 2008-05-22 US disclosed
US-7354924-B2 Composition and antiviral activity of substituted azaindoleoxoacetic piperazine derivatives BRISTOL-MYERS SQUIBB COMPANY (US) 2008-04-08 US disclosed
US-7354924-B2 Composition and antiviral activity of substituted azaindoleoxoacetic piperazine derivatives BRISTOL-MYERS SQUIBB COMPANY (US) 2008-04-08 US disclosed
EP-1549313-A1 COMPOSITION AND ANTIVIRAL ACTIVITY OF SUBSTITUTED AZAINDOLEOXOACETIC PIPERAZINE DERIVATIVES Bristol-Myers Squibb Company (US) 2005-07-06 EP 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
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

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 CYP2C9 905/4885CYP2C19 487/4885CYP2D6 252/4885
US-20040110785-A1 Composition and antiviral activity of substituted azaindoleoxoacetic piperazine derivatives ITPA, IDO1, IDO2 CYP2C9 2812/4885CYP2C19 1991/4885CYP2D6 943/4885
US-20160075703-A1 SUBSTITUTED AZAINDOLEOXOACETIC PIPERAZINE DERIVATIVES ITPA, IDO1, IDO2 CYP2C9 1182/4885CYP2C19 592/4885CYP2D6 172/4885
US-20030069266-A1 Aids therapy ENTPD5, CCR5, ITPA CYP2C9 2580/4885CYP2C19 1137/4885CYP2D6 969/4885
US-20150329543-A1 PRODRUGS OF SUBSTITUTED AZAINDOLEOXOACETIC PIPERAZINE DERIVATIVES ITPA, IMPDH2, IDO1 CYP2C9 905/4885CYP2C19 487/4885CYP2D6 252/4885
US-20050090522-A1 Composition and antiviral activity of substituted azaindoleoxoacetic piperazine derivatives ITPA, IDO1, IDO2 CYP2C9 2812/4885CYP2C19 1991/4885CYP2D6 943/4885
US-20080119480-A1 COMPOSITION AND ANTIVIRAL ACTIVITY OF SUBSTITUTED AZAINDOLEOXOACETIC PIPERAZINE DERIVATIVES ITPA, IDO1, IDO2 CYP2C9 2812/4885CYP2C19 1991/4885CYP2D6 943/4885
US-20150259342-A1 SUBSTITUTED AZAINDOLEOXOACETIC PIPERAZINE DERIVATIVES ITPA, IDO1, IDO2 CYP2C9 1182/4885CYP2C19 592/4885CYP2D6 172/4885
US-20160207918-A1 SUBSTITUTED AZAINDOLEOXOACETIC PIPERAZINE DERIVATIVES WITH PROTEASE INHIBITORS PREP, PEPD, DNPEP CYP2C9 1411/4885CYP2C19 710/4885CYP2D6 421/4885
US-20030207910-A1 Treatment of HIV and AIDS CD4, CCR5, IDO1 CYP2C9 1831/4885CYP2C19 797/4885CYP2D6 936/4885

“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.