SCHEMBL398873

SCHEMBL398873

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

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 5/20 0.40
ALDH1A1 P00352 5/20 0.40
HTT P42858 3/20 0.40
TDP1 Q9NUW8 3/20 0.40
SMN1; SMN2 Q16637 2/20 0.40
MEN1 O00255 2/20 0.40
KMT2A Q03164 2/20 0.40
GALR3 O60755 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
GPR35 Q9HC97 2/20 0.36
CYP3A4 P08684 6/20 0.35
LMNA P02545 5/20 0.33
MAPT P10636 2/20 0.33
KDM4E B2RXH2 1/20 0.33
NPSR1 Q6W5P4 1/20 0.33
ALOX15 P16050 2/20 0.33
HIF1A Q16665 2/20 0.33
HPGD P15428 2/20 0.33
TXNRD1 Q16881 1/20 0.33
TXNRD3 Q86VQ6 1/20 0.33

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
SCHEMBL14681587 0.75 ALDH1A1 (0.45) TSHRALDH1A1HTTTDP1SMN1; SMN2
SCHEMBL14003842 0.75 TSHR (0.55) TSHRALDH1A1HTTTDP1SMN1; SMN2
SCHEMBL16938100 0.74 TSHR (0.47) TSHRALDH1A1HTTTDP1SMN1; SMN2
SCHEMBL395354 0.73 ALDH1A1 (0.52) TSHRALDH1A1HTTTDP1SMN1; SMN2
SCHEMBL26418117 0.73 TDP1 (0.46) TSHRALDH1A1HTTTDP1SMN1; SMN2
SCHEMBL22492261 0.73 MEN1 (0.43) TSHRALDH1A1HTTTDP1SMN1; SMN2
SCHEMBL28709647 0.71 TSHR (0.51) TSHRALDH1A1HTTTDP1SMN1; SMN2
SCHEMBL11763256 0.71 MEN1 (0.44) TSHRALDH1A1HTTTDP1SMN1; SMN2
SCHEMBL1465151 0.71 TSHR (0.47) TSHRALDH1A1HTTTDP1SMN1; SMN2
SCHEMBL395255 0.70 ALDH1A1 (0.45) TSHRALDH1A1HTTTDP1SMN1; 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 137 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
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 (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 TSHR 2753/4885ALDH1A1 2165/4885HTT 1579/4885
US-10662192-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 TSHR 2753/4885ALDH1A1 2165/4885HTT 1579/4885
US-20080071095-A1 Cystic fibrosis transmembrane conductance CFTR, ABCB1, ABCC1 TSHR 2802/4885ALDH1A1 2651/4885HTT 3305/4885
US-20060074075-A1 including cystic fibrosis transmembrane conductance regulator (\"CFTR\"), used for treating genetic disorders; respiratory system disorders CFTR, ABCC4, ABCC2 TSHR 2315/4885ALDH1A1 2221/4885HTT 3118/4885

“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.