SCHEMBL1788460

SCHEMBL1788460

CC(C)c1cc(Nc2nc(N)nc(OCCN3CCOCC3)c2Cc2cc(-c3ccc(F)cc3)no2)[nH]n1

nearest known ligand 0.51

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
IGF1R P08069 11/20 0.51
ADORA2A P29274 1/20 0.39
ADORA1 P30542 1/20 0.39
BCHE P06276 1/20 0.36
MAOA P21397 1/20 0.36
ACHE P22303 1/20 0.36
MAOB P27338 1/20 0.36
SLC5A7 Q9GZV3 1/20 0.36
DRD2 P14416 3/20 0.35
DRD4 P21917 3/20 0.35
DRD3 P35462 3/20 0.35
CXCR1 P25024 1/20 0.35
ADCY10 Q96PN6 1/20 0.34

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
SCHEMBL1791040 0.86 IGF1R (0.48) IGF1RDRD2DRD4DRD3
SCHEMBL1788923 0.83 IGF1R (0.47) IGF1RSLC5A7
SCHEMBL1788959 0.82 IGF1R (0.48) IGF1RDRD2DRD4DRD3
SCHEMBL4466318 0.80 IGF1R (0.79) IGF1R
SCHEMBL1791206 0.79 IGF1R (0.61) IGF1RSLC5A7
SCHEMBL1789469 0.73 IGF1R (0.45) IGF1R
SCHEMBL1792577 0.72 IGF1R (0.46) IGF1RSLC5A7
SCHEMBL4473235 0.71 IGF1R (0.77) IGF1R
SCHEMBL4464927 0.68 IGF1R (0.80) IGF1R
SCHEMBL4457341 0.67 SLC5A7 (0.44) IGF1RADORA2AADORA1SLC5A7

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8211929-B2 N2-{[3-(1-methylethyl)isoxazol-5-yl]methyl}-N4-[5-(1-methylethyl)-1H-pyrazol-3-yl]-6-[(1-methylpiperidin-3-yl)oxy]pyrimidine-2,4-diamine; IGF1R modulators; Abl mutant inhibitors; antiproliferative agents; to modulate cellular activities like differentiation, programmed cell death, migration, chemoinvas EXELIXIS, INC. (US) 2012-07-03 US claimed
US-20090232828-A1 Methods of Using IGFIR and ABL Kinase Modulators EXELIXIS, INC. (US) 2009-09-17 US claimed
US-20080249079-A1 N2-{[3-(1-methylethyl)isoxazol-5-yl]methyl}-N4-[5-(1-methylethyl)-1H-pyrazol-3-yl]-6-[(1-methylpiperidin-3-yl)oxy]pyrimidine-2,4-diamine; IGF1R modulators; Abl mutant inhibitors; antiproliferative agents; to modulate cellular activities like differentiation, programmed cell death, migration, chemoinvas EXELIXIS, INC. (US) 2008-10-09 US claimed
EP-2101759-B1 METHODS OF USING MEK INHIBITORS EXELIXIS INC (US) 2018-10-10 EP disclosed
EP-2139483-B9 COMBINATION THERAPIES COMPRISING A QUINOXALINE INHIBITOR OF PI3K-ALPHA FOR USE IN THE TREATMENT OF CANCER EXELIXIS INC (US) 2014-05-21 EP disclosed
EP-2139483-B1 COMBINATION THERAPIES COMPRISING A QUINOXALINE INHIBITOR OF PI3K-ALPHA FOR USE IN THE TREATMENT OF CANCER EXELIXIS INC (US) 2013-09-18 EP disclosed
US-8513266-B2 Methods of treating cancer using pyridopyrimidinone inhibitors of PI3K alpha EXELIXIS, INC. (US) 2013-08-20 US disclosed
US-8481001-B2 Combination therapies comprising quinoxaline inhibitors of P13K-alpha for use in the treatment of cancer EXELIXIS, INC. (US) 2013-07-09 US disclosed
US-8222256-B2 Methods of using IGFIR and ABL kinase modulators EXELIXIS, INC. (US) 2012-07-17 US disclosed
US-8211929-B2 N2-{[3-(1-methylethyl)isoxazol-5-yl]methyl}-N4-[5-(1-methylethyl)-1H-pyrazol-3-yl]-6-[(1-methylpiperidin-3-yl)oxy]pyrimidine-2,4-diamine; IGF1R modulators; Abl mutant inhibitors; antiproliferative agents; to modulate cellular activities like differentiation, programmed cell death, migration, chemoinvas EXELIXIS, INC. (US) 2012-07-03 US disclosed
US-7999006-B2 Anticancer agents; mitogen-activated protein kinases (MEK) EXELIXIS, INC. (US) 2011-08-16 US disclosed
US-20110123434-A1 COMBINATION THERAPIES COMPRISING QUINOXALINE INHIBITORS OF P13K-ALPHA FOR USE IN THE TREATMENT OF CANCER EXELIXIS, INC (US) 2011-05-26 US disclosed
US-20100209420-A1 METHODS OF TREATING CANCER USING PYRIDOPYRIMIDINONE INHIBITORS OF P13K ALPHA EXELIXIS, INC. (US) 2010-08-19 US disclosed
US-20090232828-A1 Methods of Using IGFIR and ABL Kinase Modulators EXELIXIS, INC. (US) 2009-09-17 US disclosed
US-20080249079-A1 N2-{[3-(1-methylethyl)isoxazol-5-yl]methyl}-N4-[5-(1-methylethyl)-1H-pyrazol-3-yl]-6-[(1-methylpiperidin-3-yl)oxy]pyrimidine-2,4-diamine; IGF1R modulators; Abl mutant inhibitors; antiproliferative agents; to modulate cellular activities like differentiation, programmed cell death, migration, chemoinvas EXELIXIS, INC. (US) 2008-10-09 US disclosed
US-20080166359-A1 Methods of using MEK inhibitors EXELIXIS, INC. 2008-07-10 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 (5 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-20080249079-A1 N2-{[3-(1-methylethyl)isoxazol-5-yl]methyl}-N4-[5-(1-methylethyl)-1H-pyrazol-3-yl]-6-[(1-methylpiperidin-3-yl)oxy]pyrimidine-2,4-diamine; IGF1R modulators; Abl mutant inhibitors; antiproliferative agents; to modulate cellular activities like differentiation, programmed cell death, migration, chemoinvas IGF1R, INSR, ERBB3 IGF1R 1/4885ADORA2A 1422/4885ADORA1 864/4885
US-20100209420-A1 METHODS OF TREATING CANCER USING PYRIDOPYRIMIDINONE INHIBITORS OF P13K ALPHA TP53, PHKG1, TNNI3K IGF1R 1668/4885ADORA2A 4011/4885ADORA1 4002/4885
US-20110123434-A1 COMBINATION THERAPIES COMPRISING QUINOXALINE INHIBITORS OF P13K-ALPHA FOR USE IN THE TREATMENT OF CANCER TP53, PHKG1, TNNI3K IGF1R 1610/4885ADORA2A 3778/4885ADORA1 3203/4885
US-20080166359-A1 Methods of using MEK inhibitors BRAF, NRAS, KRAS IGF1R 2279/4885ADORA2A 4856/4885ADORA1 4829/4885
US-20090232828-A1 Methods of Using IGFIR and ABL Kinase Modulators IGF1R, ABL2, ABL1 IGF1R 1/4885ADORA2A 2478/4885ADORA1 2615/4885

“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.