SCHEMBL398180

SCHEMBL398180

O=C(Nc1cc(O)c(C23CC4CC(CC(C4)C2)C3)cc1F)c1cnc2ccccc2c1O

nearest known ligand 0.40

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
NUDT1 P36639 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.37
EPHX2 P34913 1/20 0.37
RARB P10826 1/20 0.36
TSHR P16473 1/20 0.36
KDM4E B2RXH2 2/20 0.35
NPC1 O15118 1/20 0.35
RAB9A P51151 1/20 0.35
L3MBTL1 Q9Y468 1/20 0.35
TP53 P04637 2/20 0.35
MAPT P10636 1/20 0.35
P2RX7 Q99572 1/20 0.35
CFTR P13569 1/20 0.35

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
SCHEMBL398417 0.81 NUDT1 (0.40) NUDT1SMN1; SMN2TSHRKDM4ENPC1
SCHEMBL398912 0.81 NUDT1 (0.40) NUDT1SMN1; SMN2TSHRKDM4ENPC1
SCHEMBL1684332 0.75 CFTR (0.47) NUDT1TSHRKDM4ENPC1RAB9A
SCHEMBL2215191 0.72 CFTR (0.46) NUDT1TSHRKDM4ENPC1RAB9A
Ivacaftor SCHEMBL417309 0.68 CFTR (0.56) NUDT1TSHRKDM4ERAB9ACFTR
SCHEMBL14999164 0.68 KDR (0.49) TSHRKDM4ENPC1RAB9AL3MBTL1
SCHEMBL11022900 0.67 DEGS1 (0.55) SMN1; SMN2KDM4ENPC1RAB9AL3MBTL1
SCHEMBL8124349 0.67 ERN1 (0.41) NUDT1SMN1; SMN2TSHRKDM4ENPC1
SCHEMBL14885889 0.67 P2RX1 (0.65) P2RX7
Ammonia Solution, Strong SCHEMBL11078541 0.66 DEGS1 (0.52) SMN1; SMN2KDM4ENPC1RAB9AL3MBTL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140187770-A9 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-07-03 US claimed
US-20130331567-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-12-12 US claimed
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-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 (12 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 NUDT1 384/4885SMN1; SMN2 4837/4885EPHX2 2022/4885
US-20100184739-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 NUDT1 384/4885SMN1; SMN2 4837/4885EPHX2 2022/4885
US-20090227797-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 NUDT1 384/4885SMN1; SMN2 4837/4885EPHX2 2022/4885
US-20140187770-A9 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 NUDT1 384/4885SMN1; SMN2 4837/4885EPHX2 2022/4885
US-10662192-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 NUDT1 384/4885SMN1; SMN2 4837/4885EPHX2 2022/4885
US-20130331567-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 NUDT1 384/4885SMN1; SMN2 4837/4885EPHX2 2022/4885
US-20090298876-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 NUDT1 384/4885SMN1; SMN2 4837/4885EPHX2 2022/4885
US-20150315186-A2 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 NUDT1 384/4885SMN1; SMN2 4837/4885EPHX2 2022/4885
US-20160318931-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 NUDT1 384/4885SMN1; SMN2 4837/4885EPHX2 2022/4885
US-20080071095-A1 Cystic fibrosis transmembrane conductance CFTR, ABCB1, ABCC1 NUDT1 1075/4885SMN1; SMN2 4860/4885EPHX2 2529/4885
US-20060074075-A1 including cystic fibrosis transmembrane conductance regulator (\"CFTR\"), used for treating genetic disorders; respiratory system disorders CFTR, ABCC4, ABCC2 NUDT1 1446/4885SMN1; SMN2 4740/4885EPHX2 2422/4885
US-20120232059-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 NUDT1 474/4885SMN1; SMN2 4779/4885EPHX2 2028/4885

“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.