SCHEMBL397996

SCHEMBL397996

CCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C=CN(C)C

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 0.44
SMN1; SMN2 Q16637 4/20 0.44
LMNA P02545 3/20 0.44
CCR6 P51684 2/20 0.44
HPGD P15428 2/20 0.44
NPSR1 Q6W5P4 2/20 0.44
MITF O75030 2/20 0.44
POLB P06746 2/20 0.44
GALR2 O43603 1/20 0.44
HSP90AA1 P07900 1/20 0.44
XBP1 P17861 1/20 0.44
NPC1 O15118 2/20 0.44
KMT2A Q03164 4/20 0.42
MEN1 O00255 2/20 0.42
MAPT P10636 5/20 0.42
RAB9A P51151 2/20 0.42
PKM P14618 1/20 0.42
CRHBP P24387 1/20 0.42
CRHR2 Q13324 1/20 0.42
HTT P42858 1/20 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
SCHEMBL397995 1.00 ALDH1A1 (0.44) ALDH1A1SMN1; SMN2LMNACCR6HPGD
SCHEMBL4659634 0.86 KMT2A (0.45) ALDH1A1SMN1; SMN2LMNACCR6HPGD
SCHEMBL4659636 0.86 KMT2A (0.45) ALDH1A1SMN1; SMN2LMNACCR6HPGD
SCHEMBL1466074 0.82 KMT2A (0.48) ALDH1A1LMNAHPGDNPSR1KMT2A
SCHEMBL1466071 0.82 KMT2A (0.48) ALDH1A1LMNAHPGDNPSR1KMT2A
SCHEMBL1466073 0.82 KMT2A (0.48) ALDH1A1LMNAHPGDNPSR1KMT2A
SCHEMBL17656386 0.80 ALDH1A1 (0.43) ALDH1A1SMN1; SMN2LMNACCR6HPGD
SCHEMBL8487352 0.79 KMT2A (0.49) ALDH1A1HPGDNPSR1POLBKMT2A
SCHEMBL396045 0.78 ALDH1A1 (0.46) ALDH1A1SMN1; SMN2LMNACCR6HPGD
SCHEMBL30083324 0.78 ALDH1A1 (0.46) ALDH1A1SMN1; SMN2LMNACCR6HPGD

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 71 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
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-20160318931-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2016-11-03 US disclosed
US-20090246820-A1 COMPOUNDS USEFUL IN CFTR ASSAYS AND METHODS THEREWITH VERTEX PHARMACEUTICALS INCORPORATED 2009-10-01 US disclosed
US-20090227797-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-09-10 US disclosed
CN-101460489-A Modulators of ATP-binding cassette transporters VERTEX PHARMA (US) 2009-06-17 CN 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
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-20190144450-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 ALDH1A1 2165/4885SMN1; SMN2 4837/4885LMNA 2816/4885
US-20090227797-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 ALDH1A1 2165/4885SMN1; SMN2 4837/4885LMNA 2816/4885
US-10662192-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 ALDH1A1 2165/4885SMN1; SMN2 4837/4885LMNA 2816/4885
US-20160318931-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 ALDH1A1 2165/4885SMN1; SMN2 4837/4885LMNA 2816/4885
US-20080071095-A1 Cystic fibrosis transmembrane conductance CFTR, ABCB1, ABCC1 ALDH1A1 2651/4885SMN1; SMN2 4860/4885LMNA 3399/4885
US-20060074075-A1 including cystic fibrosis transmembrane conductance regulator (\"CFTR\"), used for treating genetic disorders; respiratory system disorders CFTR, ABCC4, ABCC2 ALDH1A1 2221/4885SMN1; SMN2 4740/4885LMNA 3499/4885

“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.