SCHEMBL395029

SCHEMBL395029

COC(=O)Oc1cc([N+](=O)[O-])c(C(C)(C)C)cc1C(C)(C)C

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.41
NPSR1 Q6W5P4 2/20 0.41
TDP1 Q9NUW8 2/20 0.41
TSHR P16473 1/20 0.41
HTT P42858 2/20 0.39
POLB P06746 2/20 0.39
HPGD P15428 3/20 0.39
SMN1; SMN2 Q16637 2/20 0.39
L3MBTL1 Q9Y468 2/20 0.38
MEN1 O00255 1/20 0.38
GALR3 O60755 1/20 0.38
KMT2A Q03164 1/20 0.38
CYP3A4 P08684 3/20 0.38
NPC1 O15118 2/20 0.38
KDM4E B2RXH2 2/20 0.36
HSD17B10 Q99714 2/20 0.36
VCAM1 P19320 1/20 0.36
MAPT P10636 3/20 0.36
CYP1A2 P05177 1/20 0.36
CYP2C9 P11712 1/20 0.36

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
SCHEMBL29551353 1.00 ALDH1A1 (0.41) ALDH1A1NPSR1TDP1TSHRHTT
SCHEMBL22408769 0.93 ALDH1A1 (0.37) ALDH1A1NPSR1TDP1TSHRHTT
SCHEMBL19393806 0.90 HTT (0.40) ALDH1A1NPSR1TDP1TSHRHTT
SCHEMBL770031 0.90 ALDH1A1 (0.36) ALDH1A1NPSR1TDP1TSHRHTT
SCHEMBL16382449 0.88 ALDH1A1 (0.36) ALDH1A1NPSR1TDP1TSHRHTT
SCHEMBL784675 0.88 POLB (0.37) ALDH1A1NPSR1TDP1TSHRHTT
SCHEMBL19393875 0.88 POLB (0.37) ALDH1A1NPSR1TDP1TSHRHTT
SCHEMBL398154 0.87 CUL4A (0.40) ALDH1A1NPSR1TDP1TSHRHTT
SCHEMBL377141 0.87 CUL4A (0.40) ALDH1A1NPSR1TDP1TSHRHTT
SCHEMBL397160 0.87 ALDH1A1 (0.39) ALDH1A1NPSR1TDP1TSHRHTT

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 545 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 claimed
EP-3216787-B1 INTERMEDIATES FOR THE PREPARATION OF MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMA (US) 2020-02-19 EP claimed
EP-3216787-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS Vertex Pharmaceuticals Incorporated (US) 2017-09-13 EP claimed
US-9090619-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2015-07-28 US claimed
EP-2502913-A2 Modulators of ATP-binding cassette transporters Vertex Pharmaceuticals Incorporated (US) 2012-09-26 EP claimed
EP-2502902-A2 Modulators of ATP-binding cassette transporters Vertex Pharmaceuticals Incorporated (US) 2012-09-26 EP claimed
US-20260108506-A1 METHODS OF TREATMENT FOR CYSTIC FIBROSIS VERTEX PHARMACEUTICALS INCORPORATED 2026-04-23 US disclosed
US-20260092047-A1 MODULATOR OF THE CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR, PHARMACEUTICAL COMPOSITIONS, METHODS OF TREATMENT, AND PROCESS FOR MAKING THE MODULATOR VERTEX PHARMA (US) 2026-04-02 US disclosed
EP-4218754-B1 VANZACAFTOR FOR USE IN THE TREATMENT OF CYSTIC FIBROSIS VERTEX PHARMA (US) 2026-03-25 EP disclosed
US-20260034064-A1 COMPOSITIONS FOR THE TREATMENT OF CFTR-MEDIATED DISEASES VERTEX PHARMA (US) 2026-02-05 US disclosed
EP-3634402-B1 METHODS OF TREATMENT FOR CYSTIC FIBROSIS VERTEX PHARMA (US) 2026-01-21 EP disclosed
EP-3697774-B1 CRYSTALLINE FORMS AND COMPOSITIONS OF CFTR MODULATORS VERTEX PHARMA (US) 2025-09-24 EP disclosed
US-12384762-B2 Modulator of the Cystic Fibrosis Transmembrane Conductance Regulator, pharmaceutical compositions, methods of treatment, and process for making the modulator VERTEX PHARMACEUTICALS INCORPORATED (US) 2025-08-12 US disclosed
US-20080071095-A1 Cystic fibrosis transmembrane conductance VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-03-20 US disclosed
WO-2007079139-A9 SOLID FORMS OF N-[2,4-BIS(1,1-DIMETHYLETHYL)-5-HYDROXYPHENYL]-1,4-DIHYDRO-4-OXOQUINOLINE-3-CARBOXAMIDE VERTEX PHARMA (US) 2007-11-29 WO disclosed
WO-2007079139-A2 SOLID FORMS OF N-[2,4-BIS(1,1-DIMETHYLETHYL)-5-HYDROXYPHENYL]-1,4-DIHYDRO-4-OXOQUINOLINE-3-CARBOXAMIDE VERTEX PHARMACEUTICALS, INC. (US) 2007-07-12 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 (6 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-20260108506-A1 METHODS OF TREATMENT FOR CYSTIC FIBROSIS CFTR, CLCN2, SCNN1B ALDH1A1 2977/4885NPSR1 2799/4885TDP1 4785/4885
US-12384762-B2 Modulator of the Cystic Fibrosis Transmembrane Conductance Regulator, pharmaceutical compositions, methods of treatment, and process for making the modulator CFTR, SLC26A4, TMEM109 ALDH1A1 1328/4885NPSR1 1418/4885TDP1 4719/4885
US-20260092047-A1 MODULATOR OF THE CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR, PHARMACEUTICAL COMPOSITIONS, METHODS OF TREATMENT, AND PROCESS FOR MAKING THE MODULATOR CFTR, SLC26A3, SLC26A4 ALDH1A1 2326/4885NPSR1 2766/4885TDP1 4130/4885
US-20080071095-A1 Cystic fibrosis transmembrane conductance CFTR, ABCB1, ABCC1 ALDH1A1 2651/4885NPSR1 3710/4885TDP1 4702/4885
US-20060074075-A1 including cystic fibrosis transmembrane conductance regulator (\"CFTR\"), used for treating genetic disorders; respiratory system disorders CFTR, ABCC4, ABCC2 ALDH1A1 2221/4885NPSR1 3243/4885TDP1 4307/4885
US-20260034064-A1 COMPOSITIONS FOR THE TREATMENT OF CFTR-MEDIATED DISEASES CFTR, ABCC2, ABCC8 ALDH1A1 1781/4885NPSR1 2394/4885TDP1 1824/4885

“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.