SCHEMBL403594

SCHEMBL403594

Nc1ccnn1-c1cccc(C(F)(F)F)c1

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
POLB P06746 1/20 0.56
NPC1 O15118 3/20 0.55
RAB9A P51151 3/20 0.55
HPGD P15428 2/20 0.55
SMN1; SMN2 Q16637 1/20 0.55
MAPT P10636 2/20 0.51
CYP1A2 P05177 2/20 0.51
CYP3A4 P08684 1/20 0.51
CYP2C19 P33261 1/20 0.51
GAA P10253 3/20 0.50
MEN1 O00255 3/20 0.50
KMT2A Q03164 3/20 0.50
NOTUM Q6P988 2/20 0.49
ALOX5 P09917 1/20 0.49
PTGS1 P23219 1/20 0.49
PTGS2 P35354 1/20 0.49
EPHX2 P34913 1/20 0.47
HTT P42858 1/20 0.46
TSHR P16473 1/20 0.46
MAPK1 P28482 1/20 0.46

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
SCHEMBL544672 0.84 POLB (0.56) POLBNPC1RAB9AHPGDSMN1; SMN2
SCHEMBL28878347 0.80 POLB (0.58) POLBRAB9AMAPTPTGS2DHFR
SCHEMBL544667 0.78 POLB (0.61) POLBNPC1RAB9AMAPTCYP1A2
SCHEMBL3241127 0.78 PLA2G10 (0.54) POLBNPC1RAB9AHPGDSMN1; SMN2
SCHEMBL17310085 0.77 NPC1 (0.48) NPC1RAB9AHPGDSMN1; SMN2MAPT
SCHEMBL10842118 0.76 KMT2A (0.51) POLBNPC1RAB9AHPGDSMN1; SMN2
SCHEMBL10467154 0.76 KMT2A (0.53) POLBNPC1RAB9AHPGDSMN1; SMN2
SCHEMBL29985028 0.76 CYP17A1 (0.45) NPC1RAB9AHPGDSMN1; SMN2MAPT
SCHEMBL18692715 0.75 ALDH1A1 (0.65) POLBNPC1RAB9AHPGDSMN1; SMN2
SCHEMBL544287 0.75 POLB (0.61) POLBNPC1RAB9ASMN1; SMN2MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20160244456-A1 PYRAZOLOPYRIMIDINE JAK INHIBITOR COMPOUNDS AND METHODS GENENTECH, INC. (US) 2016-08-25 US disclosed
US-20160244456-A1 PYRAZOLOPYRIMIDINE JAK INHIBITOR COMPOUNDS AND METHODS GENENTECH, INC. (US) 2016-08-25 US disclosed
US-20160244456-A1 PYRAZOLOPYRIMIDINE JAK INHIBITOR COMPOUNDS AND METHODS GENENTECH, INC. (US) 2016-08-25 US disclosed
EP-2962566-A1 PYRAZOLOPYRIMIDINE JAK INHIBITOR COMPOUNDS AND METHODS Genentech, Inc. (US) 2016-01-06 EP disclosed
EP-2348860-B1 PYRAZOLOPYRIMIDINE JAK INHIBITOR COMPOUNDS AND METHODS GENENTECH INC (US) 2015-05-27 EP disclosed
EP-2348860-B1 PYRAZOLOPYRIMIDINE JAK INHIBITOR COMPOUNDS AND METHODS GENENTECH INC (US) 2015-05-27 EP disclosed
US-8980837-B2 Inhibitors of IAP GENENTECH, INC. (US) 2015-03-17 US disclosed
US-8980837-B2 Inhibitors of IAP GENENTECH, INC. (US) 2015-03-17 US disclosed
EP-1778718-B1 INHIBITORS OF IAP GENENTECH INC (US) 2014-10-08 EP disclosed
CN-102271515-B Pyrazolopyrimidine jak inhibitor compounds and methods GENENTECH INC 2014-07-02 CN disclosed
US-20100256115-A1 INHIBITORS OF IAP COHEN FREDERICK 2010-10-07 US disclosed
US-20100256115-A1 INHIBITORS OF IAP COHEN FREDERICK 2010-10-07 US disclosed
WO-2010051549-A1 PYRAZOLOPYRIMIDINE JAK INHIBITOR COMPOUNDS AND METHODS GENENTECH, INC. (US) 2010-05-06 WO disclosed
WO-2010051549-A1 PYRAZOLOPYRIMIDINE JAK INHIBITOR COMPOUNDS AND METHODS GENENTECH, INC. (US) 2010-05-06 WO disclosed
US-20070299052-A1 Inhibitors of IAP GENENTECH, INC. (US) 2007-12-27 US disclosed
US-20070299052-A1 Inhibitors of IAP GENENTECH, INC. (US) 2007-12-27 US disclosed
US-7244851-B2 1-[2-Cyclohexyl-2-(2-methylamino-propionylamino)-acetyl]-pyrrolidine-2-carboxylic acid (2-phenyl-2H-pyrazol-3-yl)-amide; inhibitors of IAP, for treating malignancies GENENTECH, INC. (US) 2007-07-17 US disclosed
US-7244851-B2 1-[2-Cyclohexyl-2-(2-methylamino-propionylamino)-acetyl]-pyrrolidine-2-carboxylic acid (2-phenyl-2H-pyrazol-3-yl)-amide; inhibitors of IAP, for treating malignancies GENENTECH, INC. (US) 2007-07-17 US disclosed
US-4234594-A Pyrazolyl amino imidazolines as antihypertensive agents ABBOTT LABORATORIES (US) 1980-11-18 US disclosed
US-4226773-A Pyrazolyl amino imidazolines as diuretic agents ABBOTT LABORATORIES (US) 1980-10-07 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 (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-20070299052-A1 Inhibitors of IAP XIAP, BIRC5, BIRC3 POLB 4407/4885NPC1 2684/4885RAB9A 1134/4885
US-20160244456-A1 PYRAZOLOPYRIMIDINE JAK INHIBITOR COMPOUNDS AND METHODS JAK2, JAK1, JAK3 POLB 2697/4885NPC1 2785/4885RAB9A 869/4885
US-20100256115-A1 INHIBITORS OF IAP XIAP, BIRC5, BIRC3 POLB 4407/4885NPC1 2684/4885RAB9A 1134/4885

“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.