SCHEMBL488754

SCHEMBL488754

O=[N+]([O-])c1ncccc1OCc1c(Cl)ccc(F)c1Cl

nearest known ligand 0.61

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 4/20 0.61
RAB9A P51151 3/20 0.61
S1PR4 O95977 1/20 0.55
KMT2A Q03164 3/20 0.51
MEN1 O00255 1/20 0.51
L3MBTL1 Q9Y468 2/20 0.47
CTDSP1 Q9GZU7 1/20 0.47
MAPT P10636 4/20 0.46
POLB P06746 3/20 0.46
KDM4E B2RXH2 2/20 0.46
ALDH1A1 P00352 2/20 0.46
RECQL P46063 1/20 0.46
MCL1 Q07820 1/20 0.46
HTT P42858 1/20 0.41
ESR2 Q92731 1/20 0.41
MAPK1 P28482 1/20 0.41

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
SCHEMBL488493 0.93 NPC1 (0.57) NPC1RAB9AS1PR4KMT2AMEN1
SCHEMBL14811053 0.89 S1PR4 (0.60) NPC1RAB9AS1PR4KMT2AMEN1
SCHEMBL488902 0.86 NPC1 (0.59) NPC1RAB9AS1PR4KMT2AMEN1
SCHEMBL488725 0.84 NPC1 (0.66) NPC1RAB9AS1PR4KMT2AMEN1
SCHEMBL15779498 0.84 S1PR4 (0.59) NPC1RAB9AS1PR4KMT2AMEN1
SCHEMBL488820 0.82 KMT2A (0.58) NPC1RAB9AS1PR4KMT2AMEN1
SCHEMBL26916989 0.79 NPC1 (0.66) NPC1RAB9AS1PR4KMT2AMEN1
SCHEMBL29857877 0.79 NPC1 (0.66) NPC1RAB9AS1PR4KMT2AMEN1
SCHEMBL488660 0.78 RAB9A (0.57) NPC1RAB9AMAPTKDM4EHTT
SCHEMBL488932 0.77 NPC1 (0.62) NPC1RAB9AS1PR4KMT2AMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20160206608-A1 CRIZOTINIB FOR USE IN THE TREATMENT OF CANCER PFIZER INC. (US) 2016-07-21 US disclosed
US-20140288086-A1 ENANTIOMERICALLY PURE AMINOHETEROARYL COMPOUNDS AS PROTEIN KINASE INHIBITORS PFIZER INC. (US) 2014-09-25 US disclosed
EP-2764866-A1 Inhibitors of nedd8-activating enzyme IP Gesellschaft für Management mbH (DE) 2014-08-13 EP disclosed
US-8785632-B2 Enantiomerically pure aminoheteroaryl compounds as protein kinase inhibitors AGOURON PHARMACEUTICALS, INC. (US) 2014-07-22 US disclosed
EP-2739284-A1 CRIZOTINIB FOR USE IN THE TREATMENT OF CANCER Pfizer Inc (US) 2014-06-11 EP disclosed
EP-1603570-B9 AMINOHETEROARYL COMPOUNDS AS PROTEIN KINASE INHIBITORS SUGEN INC (US) 2013-10-23 EP disclosed
EP-1786785-B9 ENANTIOMERICALLY PURE AMINOHETEROARYL COMPOUNDS AS PROTEIN KINASE INHIBITORS PFIZER (US) 2013-05-22 EP disclosed
EP-1963302-B1 POLYMORPHS OF A C-MET/HGFR INHIBITOR PFIZER PROD INC (US) 2013-02-27 EP disclosed
WO-2013017989-A1 CRIZOTINIB FOR USE IN THE TREATMENT OF CANCER PFIZER INC. (US) 2013-02-07 WO disclosed
EP-1603570-B1 AMINOHETEROARYL COMPOUNDS AS PROTEIN KINASE INHIBITORS SUGEN INC (US) 2013-01-23 EP disclosed
US-20070072874-A1 Aminoheteroaryl compounds as protein kinase inhibitors SUGEN, INC. 2007-03-29 US disclosed
US-20060178374-A1 Aminoheteroaryl compounds as protein kinase inhibitors AGOURON PHARMACEUTICALS, INC. 2006-08-10 US disclosed
US-20060128724-A1 Pyrazole-substituted aminoheteroaryl compounds as protein kinase inhibitors AGOURON PHARMACEUTICALS, INC. 2006-06-15 US disclosed
US-20060046991-A1 Crizotinib, a c-Met protein kinase inhibitor anticancer agent; 3-[(R)-1-(2,6-dichloro-3-fluoro-phenyl)-ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)-pyridin-2-ylamine is crizotinib AGOURON PHARMACEUTICALS, INC. 2006-03-02 US disclosed
WO-2006021884-A2 ENANTIOMERICALLY PURE AMINOHETEROARYL COMPOUNDS AS PROTEIN KINASE INHIBITORS PFIZER INC. (US) 2006-03-02 WO disclosed
WO-2006021881-A2 PYRAZOLE-SUBSTITUTED AMINOHETEROARYL COMPOUNDS AS PROTEIN KINASE INHIBITORS PFIZER INC. (US) 2006-03-02 WO disclosed
WO-2006021886-A1 AMINOHETEROARYL COMPOUNDS AS PROTEIN TYROSINE KINASE INHIBITORS PFIZER INC. (US) 2006-03-02 WO disclosed
EP-1603570-A2 AMINOHETEROARYL COMPOUNDS AS PROTEIN KINASE INHIBITORS Sugen, Inc. (US) 2005-12-14 EP disclosed
US-20050009840-A1 2-amino- pyridines and pyrazines additionally substituted witn one or more carbocyclic or heterocyclic groups, e.g., 4-[6-amino-5-(2,6-dichloro-benzyloxy)-pyridin-3-yl]-phenol, for treating many kinds of cancer SUGEN, INC. 2005-01-13 US disclosed
WO-2004076412-A2 AMINOHETEROARYL COMPOUNDS AS PROTEIN KINASE INHIBITORS SUGEN, INC. (US) 2004-09-10 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 (7 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-20160206608-A1 CRIZOTINIB FOR USE IN THE TREATMENT OF CANCER ROS1, ALK, ABL1 NPC1 1614/4885RAB9A 1222/4885S1PR4 166/4885
US-20060128724-A1 Pyrazole-substituted aminoheteroaryl compounds as protein kinase inhibitors MET, MAP3K15, MAP3K19 NPC1 3013/4885RAB9A 2293/4885S1PR4 4139/4885
US-20060046991-A1 Crizotinib, a c-Met protein kinase inhibitor anticancer agent; 3-[(R)-1-(2,6-dichloro-3-fluoro-phenyl)-ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)-pyridin-2-ylamine is crizotinib ALK, MET, ERBB2 NPC1 1623/4885RAB9A 2360/4885S1PR4 772/4885
US-20060178374-A1 Aminoheteroaryl compounds as protein kinase inhibitors MET, MAP3K15, CDC42BPA NPC1 3401/4885RAB9A 2192/4885S1PR4 4086/4885
US-20050009840-A1 2-amino- pyridines and pyrazines additionally substituted witn one or more carbocyclic or heterocyclic groups, e.g., 4-[6-amino-5-(2,6-dichloro-benzyloxy)-pyridin-3-yl]-phenol, for treating many kinds of cancer MET, ERBB2, CDK4 NPC1 4515/4885RAB9A 2731/4885S1PR4 3523/4885
US-20070072874-A1 Aminoheteroaryl compounds as protein kinase inhibitors MET, MAP4K1, MAP4K2 NPC1 3437/4885RAB9A 2752/4885S1PR4 4626/4885
US-20140288086-A1 ENANTIOMERICALLY PURE AMINOHETEROARYL COMPOUNDS AS PROTEIN KINASE INHIBITORS MET, MAP3K15, MAP3K1 NPC1 2029/4885RAB9A 2368/4885S1PR4 4208/4885

“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.