SCHEMBL646097

SCHEMBL646097

COC(=O)c1ccc(Nc2cnc(Br)cn2)c([N+](=O)[O-])c1

nearest known ligand 0.62

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 3/20 0.49
VCAM1 P19320 1/20 0.47
MAPT P10636 9/20 0.46
POLB P06746 1/20 0.46
MAPK1 P28482 1/20 0.46
HPGD P15428 2/20 0.46
MEN1 O00255 1/20 0.46
LMNA P02545 1/20 0.46
GAA P10253 1/20 0.46
HCAR3 P49019 1/20 0.45
ALDH1A1 P00352 2/20 0.45
SMN1; SMN2 Q16637 1/20 0.45
PTGER4 P35408 1/20 0.43
RAB9A P51151 1/20 0.43
AKR1C4 P17516 1/20 0.43
AKR1C3 P42330 1/20 0.43
AKR1C2 P52895 1/20 0.43
AKR1C1 Q04828 1/20 0.43

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
SCHEMBL646585 0.83 KMT2A (0.50) KMT2AVCAM1MAPTPOLBMAPK1
SCHEMBL648021 0.82 AKR1C3 (0.51) KMT2AMAPTMAPK1HPGDMEN1
SCHEMBL2657924 0.82 AKR1C4 (0.51) KMT2AVCAM1MAPTPOLBHPGD
SCHEMBL646550 0.81 GAA (0.47) MAPTMAPK1HPGDLMNAGAA
SCHEMBL10124771 0.81 AKR1C3 (0.42) KMT2AMAPTMAPK1HPGDMEN1
SCHEMBL2367866 0.80 MAPT (0.51) KMT2AVCAM1MAPTHPGDMEN1
SCHEMBL31525825 0.79 KMT2A (0.64) KMT2AVCAM1MAPTHPGDMEN1
SCHEMBL16656069 0.78 HCAR3 (0.52) KMT2AVCAM1MAPTHPGDMEN1
SCHEMBL10151311 0.78 KMT2A (0.37) KMT2AMAPTMAPK1MEN1LMNA
SCHEMBL1726941 0.77 HCAR3 (0.72) KMT2AVCAM1MAPTPOLBMAPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8614321-B2 Benzoimidazolyl-pyrazine compounds for inflammation and immune-related uses SYNTA PHARMACEUTICALS CORP. (US) 2013-12-24 US disclosed
US-8324219-B2 Substituted benzoimidazolyl-pyrazine compounds for inflammation and immune-related uses SYNTA PHARMACEUTICALS CORP. (US) 2012-12-04 US disclosed
US-8324219-B2 Substituted benzoimidazolyl-pyrazine compounds for inflammation and immune-related uses SYNTA PHARMACEUTICALS CORP. (US) 2012-12-04 US disclosed
US-20120190853-A1 BENZOIMIDAZOLYL-PYRAZINE COMPOUNDS FOR INFLAMMATION AND IMMUNE-RELATED USES SYNTA PHARMACEUTICALS CORP. (US) 2012-07-26 US disclosed
US-8119643-B2 Benzoimidazolyl-pyrazine compounds for inflammation and immune-related uses SYNTA PHARMACEUTICALS CORP. (US) 2012-02-21 US disclosed
US-20100273751-A1 SUBSTITUTED BENZOIMIDAZOLYL-PYRAZINE COMPOUNDS FOR INFLAMMATION AND IMMUNE-RELATED USES SYNTA PHARMACEUTICALS CORP. (US) 2010-10-28 US disclosed
US-20100273751-A1 SUBSTITUTED BENZOIMIDAZOLYL-PYRAZINE COMPOUNDS FOR INFLAMMATION AND IMMUNE-RELATED USES SYNTA PHARMACEUTICALS CORP. (US) 2010-10-28 US disclosed
WO-2009038775-A1 SUBSTITUTED BENZOIMIDAZOLYL-PYRAZINE COMPOUNDS FOR INFLAMMATION AND IMMUNE-RELATED USES SYNTA PHARMACEUTICALS CORP. (US) 2009-03-26 WO disclosed
EP-2001476-A2 BENZOIMIDAZOLYL-PARAZINE COMPOUNDS FOR INFLAMMATION AND IMMUNE-RELATED USES Synta Pharmaceuticals Corporation (US) 2008-12-17 EP disclosed
US-20070249609-A1 Benzoimidazolyl-pyrazine compounds for inflammation and immune-related uses SYNTA PHARMACEUTICALS CORP. 2007-10-25 US disclosed
US-20070249609-A1 Benzoimidazolyl-pyrazine compounds for inflammation and immune-related uses SYNTA PHARMACEUTICALS CORP. 2007-10-25 US disclosed
WO-2007109362-A2 BENZOIMIDAZOLYL-PARAZINE COMPOUNDS FOR INFLAMMATION AND IMMUNE-RELATED USES SYNTA PHARMACEUTICALS CORP. (US) 2007-09-27 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 (3 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-20120190853-A1 BENZOIMIDAZOLYL-PYRAZINE COMPOUNDS FOR INFLAMMATION AND IMMUNE-RELATED USES IL5, CXCR5, NLRP3 KMT2A 3225/4885VCAM1 1825/4885MAPT 2658/4885
US-20100273751-A1 SUBSTITUTED BENZOIMIDAZOLYL-PYRAZINE COMPOUNDS FOR INFLAMMATION AND IMMUNE-RELATED USES NLRP3, IL5, NLRP1 KMT2A 3405/4885VCAM1 913/4885MAPT 1109/4885
US-20070249609-A1 Benzoimidazolyl-pyrazine compounds for inflammation and immune-related uses IL5, CXCR5, NLRP3 KMT2A 3225/4885VCAM1 1825/4885MAPT 2658/4885

“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.