SCHEMBL398912

SCHEMBL398912

CC1(c2cc(F)c(NC(=O)c3cnc4ccccc4c3O)cc2O)CCCCCC1

nearest known ligand 0.40

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
NUDT1 P36639 1/20 0.40
TP53 P04637 2/20 0.39
P2RX7 Q99572 2/20 0.39
TSHR P16473 1/20 0.38
THRB P10828 1/20 0.37
CFTR P13569 1/20 0.36
KDM4E B2RXH2 2/20 0.35
RAB9A P51151 2/20 0.35
NPC1 O15118 2/20 0.35
L3MBTL1 Q9Y468 1/20 0.35
MAPT P10636 2/20 0.35
MEN1 O00255 1/20 0.34
KMT2A Q03164 1/20 0.34
LMNA P02545 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
PTPN11 Q06124 1/20 0.34
WDR5 P61964 1/20 0.34

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 1.00 NUDT1 (0.40) NUDT1TP53P2RX7TSHRTHRB
SCHEMBL398180 0.81 NUDT1 (0.38) NUDT1TP53P2RX7TSHRCFTR
SCHEMBL398234 0.77 CFTR (0.65) CFTR
SCHEMBL1684332 0.77 CFTR (0.47) NUDT1TP53TSHRCFTRKDM4E
SCHEMBL2215191 0.74 CFTR (0.46) NUDT1TP53TSHRCFTRKDM4E
SCHEMBL2839193 0.72 CFTR (0.49) TP53THRBCFTRKDM4EKMT2A
Ivacaftor SCHEMBL417309 0.70 CFTR (0.56) NUDT1TSHRCFTRKDM4ERAB9A
SCHEMBL14999164 0.70 KDR (0.49) TSHRTHRBKDM4ERAB9ANPC1
SCHEMBL2217020 0.70 CFTR (0.52) THRBCFTRKDM4EMAPTKMT2A
SCHEMBL2220888 0.70 CFTR (0.49) P2RX7THRBCFTR

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 58 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
WO-2009023509-A2 THERAPEUTIC COMBINATIONS USEFUL IN TREATING CFTR RELATED DISEASES VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-02-19 WO disclosed
US-20080071095-A1 Cystic fibrosis transmembrane conductance VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-03-20 US 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 384/4885TP53 3141/4885P2RX7 321/4885
US-20100184739-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 NUDT1 384/4885TP53 3141/4885P2RX7 321/4885
US-20090227797-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 NUDT1 384/4885TP53 3141/4885P2RX7 321/4885
US-20140187770-A9 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 NUDT1 384/4885TP53 3141/4885P2RX7 321/4885
US-10662192-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 NUDT1 384/4885TP53 3141/4885P2RX7 321/4885
US-20130331567-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 NUDT1 384/4885TP53 3141/4885P2RX7 321/4885
US-20090298876-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 NUDT1 384/4885TP53 3141/4885P2RX7 321/4885
US-20150315186-A2 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 NUDT1 384/4885TP53 3141/4885P2RX7 321/4885
US-20160318931-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 NUDT1 384/4885TP53 3141/4885P2RX7 321/4885
US-20080071095-A1 Cystic fibrosis transmembrane conductance CFTR, ABCB1, ABCC1 NUDT1 1075/4885TP53 4152/4885P2RX7 414/4885
US-20060074075-A1 including cystic fibrosis transmembrane conductance regulator (\"CFTR\"), used for treating genetic disorders; respiratory system disorders CFTR, ABCC4, ABCC2 NUDT1 1446/4885TP53 3951/4885P2RX7 377/4885
US-20120232059-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 NUDT1 474/4885TP53 3135/4885P2RX7 199/4885

“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.