SCHEMBL396045

SCHEMBL396045

CCOC(=O)c1cc(/C=C/N(C)C)c([N+](=O)[O-])cc1[N+](=O)[O-]

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 8/20 0.46
SMN1; SMN2 Q16637 3/20 0.46
POLB P06746 3/20 0.46
LMNA P02545 3/20 0.46
GALR2 O43603 1/20 0.46
MITF O75030 1/20 0.46
HSP90AA1 P07900 1/20 0.46
HPGD P15428 1/20 0.46
XBP1 P17861 1/20 0.46
CCR6 P51684 1/20 0.46
NPSR1 Q6W5P4 1/20 0.46
STAT3 P40763 1/20 0.43
MAPT P10636 3/20 0.41
RAB9A P51151 2/20 0.41
NPC1 O15118 2/20 0.41
PKM P14618 2/20 0.41
CRHBP P24387 1/20 0.41
CRHR2 Q13324 1/20 0.41
KMT2A Q03164 2/20 0.39
PTGER4 P35408 1/20 0.39

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
SCHEMBL396046 1.00 ALDH1A1 (0.46) ALDH1A1SMN1; SMN2POLBLMNAGALR2
SCHEMBL30083324 1.00 ALDH1A1 (0.46) ALDH1A1SMN1; SMN2POLBLMNAGALR2
SCHEMBL16840175 0.89 STAT3 (0.40) ALDH1A1SMN1; SMN2POLBLMNAGALR2
SCHEMBL4091080 0.86 SIRT6 (0.41) ALDH1A1LMNANPSR1STAT3MAPT
SCHEMBL4091076 0.86 SIRT6 (0.41) ALDH1A1LMNANPSR1STAT3MAPT
SCHEMBL11833581 0.81 ALDH1A1 (0.54) ALDH1A1SMN1; SMN2POLBLMNASTAT3
SCHEMBL11833572 0.81 ALDH1A1 (0.54) ALDH1A1SMN1; SMN2POLBLMNASTAT3
SCHEMBL1465976 0.81 PTGS2 (0.42) ALDH1A1POLBLMNASTAT3MAPT
SCHEMBL1465972 0.81 PTGS2 (0.42) ALDH1A1POLBLMNASTAT3MAPT
SCHEMBL1465974 0.81 PTGS2 (0.42) ALDH1A1POLBLMNASTAT3MAPT

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 171 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11639347-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2023-05-02 US disclosed
US-11639347-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2023-05-02 US disclosed
US-20230127655-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2023-04-27 US disclosed
US-20230127655-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2023-04-27 US disclosed
US-20220411410-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED 2022-12-29 US disclosed
EP-3882245-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS Vertex Pharmaceuticals Incorporated (US) 2021-09-22 EP disclosed
CN-105693701-B Modulators of ATP-binding cassette transporters 弗特克斯药品有限公司 2021-08-10 CN disclosed
EP-3327016-B1 PREPARATION OF MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMA (US) 2021-06-16 EP disclosed
US-10987348-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2021-04-27 US disclosed
US-10975061-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2021-04-13 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
US-20070244159-A1 including Cystic Fibrosis Transmembrane Conductance Regulator (\"CFTR\"), such as 1-(Benzo[d][1,3]dioxol-5-yl)-N-(2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl)cyclopropanecarboxamide, used for the treatment of genetic disorders such as cystic fibrosis, emphysema, hemochromatosis and protein C deficiency VERTEX PHARMACEUTICALS INCORPORATED 2007-10-18 US disclosed
US-20070244159-A1 including Cystic Fibrosis Transmembrane Conductance Regulator (\"CFTR\"), such as 1-(Benzo[d][1,3]dioxol-5-yl)-N-(2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl)cyclopropanecarboxamide, used for the treatment of genetic disorders such as cystic fibrosis, emphysema, hemochromatosis and protein C deficiency VERTEX PHARMACEUTICALS INCORPORATED 2007-10-18 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 (8 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-20220411410-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 ALDH1A1 1961/4885SMN1; SMN2 4738/4885POLB 2183/4885
US-10987348-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 ALDH1A1 1961/4885SMN1; SMN2 4738/4885POLB 2183/4885
US-10975061-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 ALDH1A1 1961/4885SMN1; SMN2 4738/4885POLB 2183/4885
US-11639347-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 ALDH1A1 1961/4885SMN1; SMN2 4738/4885POLB 2183/4885
US-20080071095-A1 Cystic fibrosis transmembrane conductance CFTR, ABCB1, ABCC1 ALDH1A1 2651/4885SMN1; SMN2 4860/4885POLB 2563/4885
US-20230127655-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 ALDH1A1 1961/4885SMN1; SMN2 4738/4885POLB 2183/4885
US-20070244159-A1 including Cystic Fibrosis Transmembrane Conductance Regulator (\"CFTR\"), such as 1-(Benzo[d][1,3]dioxol-5-yl)-N-(2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl)cyclopropanecarboxamide, used for the treatment of genetic disorders such as cystic fibrosis, emphysema, hemochromatosis and protein C deficiency CFTR, ABCD3, ABCC2 ALDH1A1 3137/4885SMN1; SMN2 4596/4885POLB 3026/4885
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 4740/4885POLB 2384/4885

“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.