Sugi Predict

Sugi Predict / Compounds / SCHEMBL84165

SCHEMBL84165

SCHEMBL84165

N=C(NN)c1cc(F)ccc1F

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CES2 O00748 3/20 0.50
▸ CES1 P23141 3/20 0.50
▸ CA3 P07451 1/20 0.40
▸ CA6 P23280 1/20 0.40
▸ CA5A P35218 1/20 0.40
▸ CA9 Q16790 1/20 0.40
▸ CA14 Q9ULX7 1/20 0.40
▸ CA5B Q9Y2D0 1/20 0.40
▸ KEAP1 Q14145 1/20 0.37
▸ ALDH1A1 P00352 2/20 0.35
▸ TAS1R3 Q7RTX0 1/20 0.34
▸ TAS1R1 Q7RTX1 1/20 0.34
▸ TAS1R2 Q8TE23 1/20 0.34
▸ IDO1 P14902 2/20 0.33
▸ ALPL P05186 1/20 0.33
▸ FADS1 O60427 1/20 0.33
▸ L3MBTL1 Q9Y468 1/20 0.33
▸ KDM1A O60341 2/20 0.32
▸ KDM1B Q8NB78 1/20 0.32
▸ GAA P10253 1/20 0.32

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
SCHEMBL2645006 0.84 CES2 (0.50) CES2CES1CA3CA6CA5A
Hydrochloric Acid SCHEMBL4401156 0.82 CES2 (0.48) CES2CES1CA3CA6CA5A
SCHEMBL642419 0.82 CES2 (0.52) CES2CES1CA3CA6CA5A
SCHEMBL4426660 0.77 CES2 (0.56) CES2CES1CA3CA6CA5A
SCHEMBL246382 0.76 CES2 (0.61) CES2CES1KEAP1ALDH1A1TAS1R3
SCHEMBL801104 0.76 CES2 (0.50) CES2CES1CA3CA6CA5A
SCHEMBL3632175 0.76 CES2 (0.46) CES2CES1CA3CA6CA5A
SCHEMBL2949852 0.75 CES2 (0.46) CES2CES1ALDH1A1GAAHDAC1
Hydrochloric Acid SCHEMBL1367092 0.75 CES2 (0.54) CES2CES1CA3CA6CA5A
Hydrochloric Acid SCHEMBL1792772 0.74 CES2 (0.48) CES2CES1CA3CA6CA5A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2091926-B1 SUBSTITUTED PYRAZOLE AND TRIAZOLE COMPOUNDS AS KSP INHIBITORS NOVARTIS AG (CH) 2015-10-21 — — EP disclosed
US-20140056880-A1 TRIAZOLE COMPOUNDS AS KSP INHIBITORS NOVARTIS AG (CH) 2014-02-27 — — US disclosed
US-20140056880-A1 TRIAZOLE COMPOUNDS AS KSP INHIBITORS NOVARTIS AG (CH) 2014-02-27 — — US disclosed
US-20140056880-A1 TRIAZOLE COMPOUNDS AS KSP INHIBITORS NOVARTIS AG (CH) 2014-02-27 — — US disclosed
US-8546434-B2 Triazole compounds as KSP inhibitors NOVARTIS AG (CH) 2013-10-01 — — US disclosed
US-8546434-B2 Triazole compounds as KSP inhibitors NOVARTIS AG (CH) 2013-10-01 — — US disclosed
US-8546434-B2 Triazole compounds as KSP inhibitors NOVARTIS AG (CH) 2013-10-01 — — US disclosed
EP-2558450-A1 TRIAZOLE COMPOUNDS AS KSP INHIBITORS Novartis AG (CH) 2013-02-20 — — EP disclosed
US-8129358-B2 Substituted pyrazole and triazole compounds as KSP inhibitors NOVARTIS AG (CH) 2012-03-06 — — US disclosed
US-8129358-B2 Substituted pyrazole and triazole compounds as KSP inhibitors NOVARTIS AG (CH) 2012-03-06 — — US disclosed
WO-2011128381-A1 TRIAZOLE COMPOUNDS AS KSP INHIBITORS NOVARTIS AG (CH) 2011-10-20 — — WO disclosed
WO-2011128381-A1 TRIAZOLE COMPOUNDS AS KSP INHIBITORS NOVARTIS AG (CH) 2011-10-20 — — WO disclosed
US-20110256128-A1 TRIAZOLE COMPOUNDS AS KSP INHIBITORS NOVARTIS AG (CH) 2011-10-20 — — US disclosed
US-7902240-B2 Kinesin spindle protein (KSP); anticancer agents; antiproliferative agents; e.g. N-((S)-3-amino-4-fluorobutyl)-N ((R)-1-(1-benzyl-3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl)-2,2-dimethylpropyl)nicotinamide NOVARTIS AG (CH) 2011-03-08 — — US disclosed
US-7902240-B2 Kinesin spindle protein (KSP); anticancer agents; antiproliferative agents; e.g. N-((S)-3-amino-4-fluorobutyl)-N ((R)-1-(1-benzyl-3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl)-2,2-dimethylpropyl)nicotinamide NOVARTIS AG (CH) 2011-03-08 — — US disclosed
US-20100034813-A1 SUBSTITUTED PYRAZOLE AND TRIAZOLE COMPOUNDS AS KSP INHIBITORS NOVARTIS AG (CH) 2010-02-11 — — US disclosed
US-20100034813-A1 SUBSTITUTED PYRAZOLE AND TRIAZOLE COMPOUNDS AS KSP INHIBITORS NOVARTIS AG (CH) 2010-02-11 — — US disclosed
US-20080200462-A1 SUBSTITUTED PYRAZOLE AND TRIAZOLE COMPOUNDS AS KSP INHIBITORS NOVARTIS AG 2008-08-21 — — US disclosed
US-20080200462-A1 SUBSTITUTED PYRAZOLE AND TRIAZOLE COMPOUNDS AS KSP INHIBITORS NOVARTIS AG 2008-08-21 — — US disclosed
WO-2008063912-A1 SUBSTITUTED PYRAZOLE AND TRIAZOLE COMPOUNDS AS KSP INHIBITORS NOVARTIS AG (CH) 2008-05-29 — — 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 (4 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-20100034813-A1 SUBSTITUTED PYRAZOLE AND TRIAZOLE COMPOUNDS AS KSP INHIBITORS CYP3A43, ABCG2, CYP3A7 CES2 936/4885CES1 113/4885CA3 3028/4885
US-20080200462-A1 SUBSTITUTED PYRAZOLE AND TRIAZOLE COMPOUNDS AS KSP INHIBITORS CYP3A43, ABCG2, CYP3A7 CES2 936/4885CES1 113/4885CA3 3028/4885
US-20110256128-A1 TRIAZOLE COMPOUNDS AS KSP INHIBITORS CYP17A1, CYP51A1, KLKB1 CES2 1111/4885CES1 86/4885CA3 3918/4885
US-20140056880-A1 TRIAZOLE COMPOUNDS AS KSP INHIBITORS CYP17A1, CYP51A1, KLKB1 CES2 1111/4885CES1 86/4885CA3 3918/4885

“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.