SCHEMBL399528

SCHEMBL399528

CC(=O)N1CCCCc2ccc([N+](=O)[O-])cc21

nearest known ligand 0.57

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NOTUM Q6P988 2/20 0.51
MAPT P10636 3/20 0.50
SMN1; SMN2 Q16637 3/20 0.50
DRD2 P14416 1/20 0.49
ATM Q13315 1/20 0.47
MAPK1 P28482 1/20 0.47
LMNA P02545 2/20 0.46
HTT P42858 2/20 0.46
NPC1 O15118 1/20 0.46
TP53 P04637 1/20 0.46
TDP1 Q9NUW8 2/20 0.46
PDE4B Q07343 2/20 0.45
ALDH1A1 P00352 3/20 0.45
PDE4D Q08499 1/20 0.45
MEN1 O00255 1/20 0.44
USP2 O75604 1/20 0.44
POLB P06746 1/20 0.44
GAA P10253 1/20 0.44
KMT2A Q03164 1/20 0.44
L3MBTL1 Q9Y468 1/20 0.44

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
SCHEMBL3585115 0.96 NOTUM (0.56) NOTUMMAPTSMN1; SMN2DRD2ATM
SCHEMBL30575716 0.96 NOTUM (0.56) NOTUMMAPTSMN1; SMN2DRD2ATM
SCHEMBL981641 0.90 NOTUM (0.60) NOTUMMAPTSMN1; SMN2DRD2LMNA
SCHEMBL31436942 0.84 MAPT (0.56) MAPTSMN1; SMN2DRD2ATMMAPK1
SCHEMBL11962995 0.83 MAPT (0.52) MAPTSMN1; SMN2DRD2ATMMAPK1
SCHEMBL2616894 0.83 MAPT (0.47) MAPTSMN1; SMN2DRD2ATMLMNA
SCHEMBL22326360 0.82 ATM (0.48) MAPTSMN1; SMN2DRD2ATMMAPK1
SCHEMBL28435158 0.80 GAA (0.47) MAPTSMN1; SMN2DRD2LMNAHTT
SCHEMBL4426865 0.80 MAPT (0.55) MAPTSMN1; SMN2DRD2ATMMAPK1
SCHEMBL4870812 0.79 ATM (0.69) MAPTSMN1; SMN2ATMMAPK1LMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3705477-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS Vertex Pharmaceuticals Incorporated (US) 2020-09-09 EP disclosed
US-10662192-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2020-05-26 US disclosed
EP-3216787-B1 INTERMEDIATES FOR THE PREPARATION OF MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMA (US) 2020-02-19 EP disclosed
US-20190144450-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2019-05-16 US disclosed
EP-3216787-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS Vertex Pharmaceuticals Incorporated (US) 2017-09-13 EP disclosed
EP-3216787-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS Vertex Pharmaceuticals Incorporated (US) 2017-09-13 EP disclosed
EP-2502911-B1 Modulators of ATP-binding cassette transporters VERTEX PHARMA (US) 2017-04-05 EP disclosed
EP-2502911-B1 Modulators of ATP-binding cassette transporters VERTEX PHARMA (US) 2017-04-05 EP disclosed
US-20160318931-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2016-11-03 US disclosed
US-20160318931-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2016-11-03 US disclosed
US-20090227797-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-09-10 US disclosed
US-20090227797-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-09-10 US disclosed
US-7495103-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-02-24 US disclosed
US-7495103-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-02-24 US disclosed
US-7495103-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-02-24 US disclosed
US-20080071095-A1 Cystic fibrosis transmembrane conductance VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-03-20 US disclosed
US-20080071095-A1 Cystic fibrosis transmembrane conductance VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-03-20 US disclosed
US-20080071095-A1 Cystic fibrosis transmembrane conductance VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-03-20 US disclosed
WO-2007075946-A1 COMPOUNDS USEFUL IN CFTR ASSAYS AND METHODS THEREWITH VERTEX PHARMACEUTICALS INCORPORATED (US) 2007-07-05 WO disclosed
US-20060074075-A1 including cystic fibrosis transmembrane conductance regulator (\"CFTR\"), used for treating genetic disorders; respiratory system disorders VERTEX PHARMACEUTICALS INCORPORATED 2006-04-06 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 (6 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-20190144450-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 NOTUM 4510/4885MAPT 4269/4885SMN1; SMN2 4837/4885
US-20090227797-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 NOTUM 4510/4885MAPT 4269/4885SMN1; SMN2 4837/4885
US-10662192-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 NOTUM 4510/4885MAPT 4269/4885SMN1; SMN2 4837/4885
US-20160318931-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 NOTUM 4510/4885MAPT 4269/4885SMN1; SMN2 4837/4885
US-20080071095-A1 Cystic fibrosis transmembrane conductance CFTR, ABCB1, ABCC1 NOTUM 4344/4885MAPT 4775/4885SMN1; SMN2 4860/4885
US-20060074075-A1 including cystic fibrosis transmembrane conductance regulator (\"CFTR\"), used for treating genetic disorders; respiratory system disorders CFTR, ABCC4, ABCC2 NOTUM 4257/4885MAPT 4847/4885SMN1; SMN2 4740/4885

“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.