SCHEMBL395255

SCHEMBL395255

CC(C)(C)c1cc(C(C)(C)C)c([N+](=O)[O-])cc1C=O

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.45
KDM4E B2RXH2 1/20 0.45
CYP3A4 P08684 1/20 0.45
MAPT P10636 1/20 0.45
ALOX15 P16050 1/20 0.45
PRKDC P78527 1/20 0.45
HSD17B10 Q99714 1/20 0.45
MEN1 O00255 1/20 0.41
GALR3 O60755 1/20 0.41
HTT P42858 1/20 0.41
KMT2A Q03164 1/20 0.41
SMN1; SMN2 Q16637 1/20 0.41
L3MBTL1 Q9Y468 1/20 0.41
TSHR P16473 1/20 0.41
TDP1 Q9NUW8 1/20 0.41
ERN1 O75460 7/20 0.40
GPR35 Q9HC97 1/20 0.37
ALDH3A1 P30838 1/20 0.36
XDH P47989 1/20 0.35
ALDH5A1 P51649 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
SCHEMBL16938100 0.76 TSHR (0.47) ALDH1A1CYP3A4MAPTHSD17B10MEN1
SCHEMBL20219271 0.75 ALDH1A1 (0.41) ALDH1A1KDM4ECYP3A4MAPTALOX15
SCHEMBL22492261 0.74 MEN1 (0.43) ALDH1A1KDM4ECYP3A4MAPTALOX15
SCHEMBL395354 0.74 ALDH1A1 (0.52) ALDH1A1KDM4ECYP3A4MAPTALOX15
SCHEMBL8128354 0.74 ALDH5A1 (0.57) ALDH1A1MAPTMEN1GALR3HTT
SCHEMBL14681587 0.73 ALDH1A1 (0.45) ALDH1A1CYP3A4ALOX15MEN1GALR3
SCHEMBL14003842 0.72 TSHR (0.55) ALDH1A1KDM4ECYP3A4MAPTHSD17B10
SCHEMBL1465151 0.72 TSHR (0.47) ALDH1A1CYP3A4MAPTHSD17B10MEN1
SCHEMBL28709647 0.72 TSHR (0.51) ALDH1A1CYP3A4MAPTHSD17B10MEN1
SCHEMBL11763256 0.72 MEN1 (0.44) ALDH1A1CYP3A4MAPTALOX15HSD17B10

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 139 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
CN-107501099-A The adjusting control agent of ATP combination cassette transporters 沃泰克斯药物股份有限公司 2017-12-22 CN 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
CN-104788328-B The adjusting control agent of ATP combination cassette transporters 沃泰克斯药物股份有限公司 2017-09-12 CN disclosed
EP-2502911-B1 Modulators of ATP-binding cassette transporters VERTEX PHARMA (US) 2017-04-05 EP 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
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
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 (4 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 ALDH1A1 2165/4885KDM4E 4262/4885CYP3A4 1862/4885
US-10662192-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 ALDH1A1 2165/4885KDM4E 4262/4885CYP3A4 1862/4885
US-20080071095-A1 Cystic fibrosis transmembrane conductance CFTR, ABCB1, ABCC1 ALDH1A1 2651/4885KDM4E 4552/4885CYP3A4 3256/4885
US-20060074075-A1 including cystic fibrosis transmembrane conductance regulator (\"CFTR\"), used for treating genetic disorders; respiratory system disorders CFTR, ABCC4, ABCC2 ALDH1A1 2221/4885KDM4E 4649/4885CYP3A4 3391/4885

“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.