SCHEMBL394137

SCHEMBL394137

COC(=O)c1cc([N+](=O)[O-])ccc1C(C)(C)C

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.50
NR1H4 Q96RI1 2/20 0.48
MAPT P10636 5/20 0.47
HTT P42858 4/20 0.46
MEN1 O00255 3/20 0.46
KMT2A Q03164 3/20 0.46
L3MBTL1 Q9Y468 2/20 0.46
SMN1; SMN2 Q16637 2/20 0.46
GALR3 O60755 1/20 0.46
POLB P06746 3/20 0.46
LMNA P02545 3/20 0.46
TDP1 Q9NUW8 1/20 0.45
CYP2C19 P33261 1/20 0.44
PKM P14618 2/20 0.44
NPC1 O15118 2/20 0.44
CTSV O60911 1/20 0.44
CTSL P07711 1/20 0.44
HSP90AA1 P07900 1/20 0.44
PAX8 Q06710 1/20 0.44
NPSR1 Q6W5P4 1/20 0.44

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
SCHEMBL9068677 0.84 ALDH1A1 (0.54) ALDH1A1MAPTHTTMEN1KMT2A
SCHEMBL394897 0.83 ALDH1A1 (0.58) ALDH1A1NR1H4MAPTHTTMEN1
SCHEMBL30203403 0.82 ALDH1A1 (0.56) ALDH1A1MAPTHTTMEN1KMT2A
SCHEMBL1403472 0.82 ALDH1A1 (0.56) ALDH1A1MAPTHTTMEN1KMT2A
Methane SCHEMBL27588822 0.81 ALDH1A1 (0.54) ALDH1A1MAPTHTTMEN1KMT2A
SCHEMBL16952985 0.81 SMN1; SMN2 (0.51) ALDH1A1NR1H4MAPTHTTMEN1
SCHEMBL1530254 0.81 MEN1 (0.66) ALDH1A1NR1H4MAPTHTTMEN1
SCHEMBL391334 0.80 L3MBTL1 (0.62) ALDH1A1MAPTMEN1KMT2AL3MBTL1
SCHEMBL29448257 0.80 L3MBTL1 (0.62) ALDH1A1MAPTMEN1KMT2AL3MBTL1
SCHEMBL1319532 0.80 ALDH1A1 (0.55) ALDH1A1MAPTHTTMEN1KMT2A

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 123 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
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
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
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
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
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
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 ALDH1A1 2165/4885NR1H4 86/4885MAPT 4269/4885
US-20090227797-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 ALDH1A1 2165/4885NR1H4 86/4885MAPT 4269/4885
US-10662192-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 ALDH1A1 2165/4885NR1H4 86/4885MAPT 4269/4885
US-20080071095-A1 Cystic fibrosis transmembrane conductance CFTR, ABCB1, ABCC1 ALDH1A1 2651/4885NR1H4 128/4885MAPT 4775/4885
US-20060074075-A1 including cystic fibrosis transmembrane conductance regulator (\"CFTR\"), used for treating genetic disorders; respiratory system disorders CFTR, ABCC4, ABCC2 ALDH1A1 2221/4885NR1H4 145/4885MAPT 4847/4885

“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.