SCHEMBL394931

SCHEMBL394931

CC(C)(C)c1cc(F)c([N+](=O)[O-])cc1O

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 2/20 0.47
MEN1 O00255 2/20 0.47
KMT2A Q03164 2/20 0.47
GALR3 O60755 1/20 0.47
HTT P42858 1/20 0.47
L3MBTL1 Q9Y468 1/20 0.47
ALDH1A1 P00352 4/20 0.47
ALOX15 P16050 3/20 0.47
KDM4E B2RXH2 2/20 0.47
CYP1A2 P05177 2/20 0.47
MAPT P10636 2/20 0.47
ATP2A2 P16615 1/20 0.47
ATP2A3 Q93084 1/20 0.47
GPR35 Q9HC97 3/20 0.43
TDP1 Q9NUW8 3/20 0.42
ATM Q13315 1/20 0.42
ESPL1 Q14674 1/20 0.41
TTR P02766 3/20 0.41
HIF1A Q16665 2/20 0.41
ALOX12 P18054 2/20 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
SCHEMBL17375025 0.93 SMN1; SMN2 (0.47) SMN1; SMN2MEN1KMT2AGALR3HTT
SCHEMBL26418117 0.84 TDP1 (0.46) SMN1; SMN2MEN1KMT2AGALR3HTT
SCHEMBL395354 0.84 ALDH1A1 (0.52) SMN1; SMN2MEN1KMT2AGALR3HTT
SCHEMBL14210874 0.81 SMN1; SMN2 (0.46) SMN1; SMN2MEN1KMT2AGALR3HTT
SCHEMBL10411404 0.81 SMN1; SMN2 (0.49) SMN1; SMN2MEN1KMT2AGALR3HTT
SCHEMBL18253172 0.81 ALDH1A1 (0.44) SMN1; SMN2MEN1KMT2AGALR3HTT
SCHEMBL31634157 0.80 ALDH1A1 (0.58) SMN1; SMN2MEN1KMT2AGALR3HTT
SCHEMBL397649 0.79 SMN1; SMN2 (0.47) SMN1; SMN2MEN1KMT2AGALR3HTT
SCHEMBL29822587 0.79 ALDH1A1 (0.57) SMN1; SMN2MEN1KMT2AGALR3HTT
SCHEMBL28892661 0.79 SNCA (0.55) SMN1; SMN2MEN1KMT2AALDH1A1ALOX15

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-107501099-B Modulators of ATP-binding cassette transporters 沃泰克斯药物股份有限公司 2021-03-19 CN disclosed
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
WO-2008147952-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-12-04 WO disclosed
EP-1974212-A1 COMPOUNDS USEFUL IN CFTR ASSAYS AND METHODS THEREWITH Vertex Pharmaceuticals Incorporated (US) 2008-10-01 EP 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
WO-2007075946-A1 COMPOUNDS USEFUL IN CFTR ASSAYS AND METHODS THEREWITH VERTEX PHARMACEUTICALS INCORPORATED (US) 2007-07-05 WO disclosed
EP-1773816-A2 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS Vertex Pharmaceuticals Incorporated (US) 2007-04-18 EP 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
WO-2006002421-A2 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2006-01-05 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 (5 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 SMN1; SMN2 4837/4885MEN1 4698/4885KMT2A 4245/4885
US-10662192-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 SMN1; SMN2 4837/4885MEN1 4698/4885KMT2A 4245/4885
US-20160318931-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 SMN1; SMN2 4837/4885MEN1 4698/4885KMT2A 4245/4885
US-20080071095-A1 Cystic fibrosis transmembrane conductance CFTR, ABCB1, ABCC1 SMN1; SMN2 4860/4885MEN1 4778/4885KMT2A 4546/4885
US-20060074075-A1 including cystic fibrosis transmembrane conductance regulator (\"CFTR\"), used for treating genetic disorders; respiratory system disorders CFTR, ABCC4, ABCC2 SMN1; SMN2 4740/4885MEN1 4791/4885KMT2A 4510/4885

“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.