SCHEMBL397059

SCHEMBL397059

CC(C)n1cc(C(=O)Nc2ccccc2)c(=O)c2ccccc21

nearest known ligand 0.57

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
MAP3K5 Q99683 2/20 0.57
MAOB P27338 4/20 0.54
CFTR P13569 2/20 0.48
ADORA2B P29275 1/20 0.48
NPC1 O15118 1/20 0.47
RAB9A P51151 1/20 0.47
CNR2 P34972 4/20 0.47
S1PR1 P21453 2/20 0.47
S1PR3 Q99500 2/20 0.47
LMNA P02545 2/20 0.44
ALDH1A1 P00352 1/20 0.44
SMN1; SMN2 Q16637 1/20 0.44
CNR1 P21554 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
SCHEMBL395598 0.83 LMNA (0.55) NPC1RAB9ALMNA
SCHEMBL398187 0.82 MAOB (0.75) MAOBNPC1RAB9ACNR2S1PR1
SCHEMBL395718 0.81 MAP3K5 (0.46) MAP3K5MAOBCFTRNPC1RAB9A
SCHEMBL10387779 0.78 NR4A2 (0.55) MAOBCFTRADORA2BNPC1RAB9A
SCHEMBL18229445 0.75 LMNA (0.71) CNR2LMNACNR1
SCHEMBL12444946 0.75 KAT2B (0.56) NPC1RAB9ALMNAALDH1A1SMN1; SMN2
SCHEMBL2082208 0.75 CA12 (0.52) NPC1RAB9ALMNAALDH1A1SMN1; SMN2
SCHEMBL22504431 0.75 MAP3K5 (1.00) MAP3K5
SCHEMBL22416125 0.75 MAOB (0.77) MAOBNPC1RAB9ACNR2S1PR1
SCHEMBL784031 0.73 ALDH1A1 (0.43) NPC1RAB9ALMNAALDH1A1SMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2502914-A2 Modulators of ATP-binding cassette transporters Vertex Pharmaceuticals Incorporated (US) 2012-09-26 EP claimed
US-20120232059-A1 Modulators of ATP-Binding Cassette Transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-09-13 US claimed
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-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-20150315186-A2 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED 2015-11-05 US disclosed
US-20150293078-A1 COMPOUNDS USEFUL IN CFTR ASSAYS AND METHODS THEREWITH VERTEX PHARMACEUTICALS INCORPORATED 2015-10-15 US disclosed
CN-101006076-B Modulators of ATP-binding cassette transporters VERTEX PHARMA 2010-09-29 CN disclosed
US-20100184739-A1 Modulators of ATP-Binding Cassette Transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-07-22 US disclosed
US-20090298876-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-12-03 US disclosed
US-20090246820-A1 COMPOUNDS USEFUL IN CFTR ASSAYS AND METHODS THEREWITH VERTEX PHARMACEUTICALS INCORPORATED 2009-10-01 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-20080071095-A1 Cystic fibrosis transmembrane conductance VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-03-20 US disclosed
CN-101006076-A Modulators of ATP-binding cassette transporters VERTEX PHARMA (US) 2007-07-25 CN 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 (10 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 MAP3K5 4389/4885MAOB 2865/4885CFTR 1/4885
US-20100184739-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 MAP3K5 4389/4885MAOB 2865/4885CFTR 1/4885
US-20090227797-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 MAP3K5 4389/4885MAOB 2865/4885CFTR 1/4885
US-10662192-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 MAP3K5 4389/4885MAOB 2865/4885CFTR 1/4885
US-20090298876-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 MAP3K5 4389/4885MAOB 2865/4885CFTR 1/4885
US-20150315186-A2 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 MAP3K5 4389/4885MAOB 2865/4885CFTR 1/4885
US-20160318931-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 MAP3K5 4389/4885MAOB 2865/4885CFTR 1/4885
US-20080071095-A1 Cystic fibrosis transmembrane conductance CFTR, ABCB1, ABCC1 MAP3K5 4075/4885MAOB 3796/4885CFTR 1/4885
US-20060074075-A1 including cystic fibrosis transmembrane conductance regulator (\"CFTR\"), used for treating genetic disorders; respiratory system disorders CFTR, ABCC4, ABCC2 MAP3K5 4250/4885MAOB 3602/4885CFTR 1/4885
US-20120232059-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 MAP3K5 4629/4885MAOB 3286/4885CFTR 1/4885

“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.