SCHEMBL1789413

SCHEMBL1789413

Clc1cccc(N2CCN(c3ncnc4[nH]nc(Br)c34)CC2)c1

nearest known ligand 0.61

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
RPS6KB1 P23443 5/20 0.61
MAPT P10636 8/20 0.55
SMN1; SMN2 Q16637 3/20 0.55
LMNA P02545 2/20 0.55
RAB9A P51151 1/20 0.55
GAA P10253 1/20 0.49
GFER P55789 1/20 0.49
STK4 Q13043 3/20 0.47
STK3 Q13188 3/20 0.47
LRRK2 Q5S007 2/20 0.47
TP53 P04637 2/20 0.46
DHFR P00374 1/20 0.46
ALDH1A1 P00352 1/20 0.45
ALOX12 P18054 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
SCHEMBL1791379 0.88 RPS6KB1 (0.46) RPS6KB1MAPTSMN1; SMN2LMNARAB9A
SCHEMBL1790676 0.86 MAPT (0.64) RPS6KB1MAPTSMN1; SMN2LMNARAB9A
SCHEMBL1790785 0.85 RPS6KB1 (0.47) RPS6KB1MAPTSMN1; SMN2LMNAGAA
SCHEMBL1791472 0.85 MAPT (0.56) RPS6KB1MAPTSMN1; SMN2LMNAGAA
SCHEMBL1793363 0.85 SMN1; SMN2 (0.48) RPS6KB1MAPTSMN1; SMN2LMNARAB9A
SCHEMBL1792798 0.84 RPS6KB1 (0.43) RPS6KB1MAPTSMN1; SMN2LMNARAB9A
SCHEMBL1789199 0.84 SLC2A1 (0.50) RPS6KB1MAPTSMN1; SMN2LMNASTK4
SCHEMBL1791524 0.83 RPS6KB1 (0.58) RPS6KB1MAPTSMN1; SMN2LMNARAB9A
SCHEMBL1792296 0.83 DHFR (0.48) RPS6KB1MAPTSMN1; SMN2DHFRALDH1A1
SCHEMBL1791371 0.82 MAPT (0.44) RPS6KB1MAPTSMN1; SMN2LMNASTK4

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 RPS6KB1 444/4885MAPT 3399/4885SMN1; SMN2 3323/4885
US-20110123434-A1 COMBINATION THERAPIES COMPRISING QUINOXALINE INHIBITORS OF P13K-ALPHA FOR USE IN THE TREATMENT OF CANCER TP53, PHKG1, TNNI3K RPS6KB1 329/4885MAPT 4242/4885SMN1; SMN2 4213/4885
US-20080166359-A1 Methods of using MEK inhibitors BRAF, NRAS, KRAS RPS6KB1 700/4885MAPT 3423/4885SMN1; SMN2 3846/4885
US-20080076774-A1 Kinase Modulators and Methods of Use AKT3, RPS6KA3, CDK3 RPS6KB1 13/4885MAPT 4051/4885SMN1; SMN2 2171/4885

“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.