SCHEMBL1789199

SCHEMBL1789199

COc1cccc(N2CCN(c3ncnc4[nH]nc(Br)c34)CC2)c1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SLC2A1 P11166 1/20 0.50
SLC2A2 P11168 1/20 0.50
SLC2A3 P11169 1/20 0.50
STK4 Q13043 1/20 0.49
STK3 Q13188 1/20 0.49
LRRK2 Q5S007 1/20 0.49
MAPT P10636 4/20 0.49
NPC1 O15118 1/20 0.49
TP53 P04637 1/20 0.48
LMNA P02545 2/20 0.48
THRB P10828 1/20 0.48
DHFR P00374 1/20 0.47
ADRB1 P08588 1/20 0.46
RPS6KB1 P23443 2/20 0.46
AKT1 P31749 1/20 0.46
LIMK2 P53671 2/20 0.46
DRD2 P14416 1/20 0.45
KCNH2 Q12809 1/20 0.45
KDM4E B2RXH2 1/20 0.45
ALDH1A1 P00352 1/20 0.45

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
SCHEMBL1789412 0.90 RPS6KB1 (0.46) STK4STK3LRRK2MAPTLMNA
SCHEMBL1791765 0.85 DHFR (0.51) SLC2A1SLC2A2SLC2A3STK4STK3
SCHEMBL1789413 0.84 RPS6KB1 (0.61) STK4STK3LRRK2MAPTTP53
SCHEMBL1791472 0.83 MAPT (0.56) STK4STK3LRRK2MAPTTP53
SCHEMBL1792283 0.83 MAOB (0.45) STK4STK3LRRK2MAPTTP53
SCHEMBL2298502 0.83 RPS6KB1 (0.42) SLC2A1SLC2A2SLC2A3STK4STK3
SCHEMBL1795059 0.83 RPS6KB1 (0.54) SLC2A1SLC2A2SLC2A3STK4STK3
SCHEMBL2299919 0.82 MAPT (0.43) MAPTTP53LMNARPS6KB1LIMK2
SCHEMBL1793737 0.82 DRD2 (0.45) MAPTLMNARPS6KB1AKT1DRD2
SCHEMBL1792296 0.81 DHFR (0.48) MAPTTHRBDHFRRPS6KB1KDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8076338-B2 Such as 6-(4-phenylpiperazin-1-yl)-9H-purine; cell proliferation/differentiation EXELIXIS, INC. (US) 2011-12-13 US claimed
US-20080076774-A1 Kinase Modulators and Methods of Use EXELIXIS, INC. (US) 2008-03-27 US claimed
EP-2101759-B1 METHODS OF USING MEK INHIBITORS EXELIXIS INC (US) 2018-10-10 EP disclosed
EP-2139484-B9 METHODS OF TREATING CANCER USING PYRIDOPYRIMIDINONE INHIBITORS OF PI3K ALPHA EXELIXIS INC (US) 2014-06-11 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
EP-2139484-B1 METHODS OF TREATING CANCER USING PYRIDOPYRIMIDINONE INHIBITORS OF PI3K ALPHA EXELIXIS INC (US) 2013-07-17 EP 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-8076338-B2 Such as 6-(4-phenylpiperazin-1-yl)-9H-purine; cell proliferation/differentiation EXELIXIS, INC. (US) 2011-12-13 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-20080166359-A1 Methods of using MEK inhibitors EXELIXIS, INC. 2008-07-10 US disclosed
US-20080076774-A1 Kinase Modulators and Methods of Use EXELIXIS, INC. (US) 2008-03-27 US disclosed
EP-1750727-A2 KINASE MODULATORS AND METHODS OF USE Exelixis, Inc. (US) 2007-02-14 EP disclosed
WO-2005117909-A2 KINASE MODULATORS AND METHODS OF USE EXELIXIS, INC. (US) 2005-12-15 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-20100209420-A1 METHODS OF TREATING CANCER USING PYRIDOPYRIMIDINONE INHIBITORS OF P13K ALPHA TP53, PHKG1, TNNI3K SLC2A1 3632/4885SLC2A2 3912/4885SLC2A3 3250/4885
US-20110123434-A1 COMBINATION THERAPIES COMPRISING QUINOXALINE INHIBITORS OF P13K-ALPHA FOR USE IN THE TREATMENT OF CANCER TP53, PHKG1, TNNI3K SLC2A1 3051/4885SLC2A2 3637/4885SLC2A3 2563/4885
US-20080166359-A1 Methods of using MEK inhibitors BRAF, NRAS, KRAS SLC2A1 2742/4885SLC2A2 3272/4885SLC2A3 2549/4885
US-20080076774-A1 Kinase Modulators and Methods of Use AKT3, RPS6KA3, CDK3 SLC2A1 587/4885SLC2A2 769/4885SLC2A3 442/4885

“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.