SCHEMBL1789369

SCHEMBL1789369

Fc1ccc(N2CCN(c3ncnc4[nH]ccc34)CC2)cc1

nearest known ligand 0.67

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
JAK3 P52333 4/20 0.67
MAPT P10636 4/20 0.66
LMNA P02545 1/20 0.66
HTR2C P28335 1/20 0.63
RPS6KB1 P23443 1/20 0.62
AKT2 P31751 5/20 0.60
GSK3B P49841 2/20 0.60
KIT P10721 2/20 0.60
LCK P06239 1/20 0.59
HTT P42858 1/20 0.56
ROCK2 O75116 1/20 0.53
AKT1 P31749 1/20 0.53
KCNH2 Q12809 1/20 0.53
AKT3 Q9Y243 1/20 0.53
RPS6KA3 P51812 1/20 0.53
DOT1L Q8TEK3 1/20 0.52
ACHE P22303 1/20 0.52
BACE1 P56817 1/20 0.52

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
SCHEMBL1789580 0.86 RPS6KB1 (0.73) JAK3HTR2CRPS6KB1AKT2GSK3B
SCHEMBL1789204 0.86 RPS6KB1 (0.72) JAK3MAPTLMNAHTR2CRPS6KB1
SCHEMBL1792360 0.83 JAK3 (0.62) JAK3MAPTLMNAHTR2CRPS6KB1
SCHEMBL30945069 0.81 KIT (0.79) JAK3HTR2CRPS6KB1AKT2GSK3B
SCHEMBL31550436 0.81 JAK3 (0.93) JAK3HTR2CRPS6KB1AKT2GSK3B
SCHEMBL1818852 0.81 JAK3 (1.00) JAK3HTR2CRPS6KB1AKT2GSK3B
SCHEMBL31499276 0.80 JAK3 (1.00) JAK3HTR2CRPS6KB1AKT2GSK3B
SCHEMBL3954516 0.80 JAK3 (0.74) JAK3HTR2CRPS6KB1AKT2GSK3B
SCHEMBL1333081 0.80 JAK3 (1.00) JAK3HTR2CRPS6KB1AKT2GSK3B
SCHEMBL15664214 0.80 KIT (0.80) JAK3AKT2KITROCK2AKT1

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 19 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
CN-101959516-B Combination therapy comprising quinoxaline PI3K alpha inhibitors for the treatment of cancer EXELIXIS INC 2013-05-08 CN 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
CN-101959516-A Combination therapy comprising quinoxaline PI3K alpha inhibitors for the treatment of cancer EXELIXIS INC 2011-01-26 CN 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 JAK3 1063/4885MAPT 3399/4885LMNA 736/4885
US-20110123434-A1 COMBINATION THERAPIES COMPRISING QUINOXALINE INHIBITORS OF P13K-ALPHA FOR USE IN THE TREATMENT OF CANCER TP53, PHKG1, TNNI3K JAK3 946/4885MAPT 4242/4885LMNA 1060/4885
US-20080166359-A1 Methods of using MEK inhibitors BRAF, NRAS, KRAS JAK3 81/4885MAPT 3423/4885LMNA 3235/4885
US-20080076774-A1 Kinase Modulators and Methods of Use AKT3, RPS6KA3, CDK3 JAK3 173/4885MAPT 4051/4885LMNA 2304/4885

“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.