SCHEMBL396378

SCHEMBL396378

COCCOCC(C)(C)c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 7/20 0.46
POLB P06746 3/20 0.46
SMN1; SMN2 Q16637 2/20 0.41
MAPT P10636 5/20 0.40
LMNA P02545 3/20 0.40
HSD17B10 Q99714 2/20 0.40
TP53 P04637 1/20 0.40
CYP3A4 P08684 1/20 0.40
THRB P10828 1/20 0.40
MAPK1 P28482 1/20 0.40
ACHE P22303 2/20 0.39
F2RL3 Q96RI0 1/20 0.39
HSD11B1 P28845 1/20 0.38
CA1 P00915 2/20 0.38
CA2 P00918 2/20 0.38
BCHE P06276 1/20 0.38
MEN1 O00255 2/20 0.38
KMT2A Q03164 2/20 0.38
CA5A P35218 1/20 0.37
CA9 Q16790 1/20 0.37

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
SCHEMBL2817033 0.87 ALDH1A1 (0.50) ALDH1A1POLBSMN1; SMN2MAPTLMNA
SCHEMBL7019649 0.78 ALDH1A1 (0.52) ALDH1A1POLBSMN1; SMN2MAPTTP53
SCHEMBL12478072 0.76 IDO1 (0.56) ALDH1A1SMN1; SMN2MAPTLMNAHSD17B10
SCHEMBL16246046 0.75 HSD11B1 (0.48) ALDH1A1POLBMAPTHSD17B10ACHE
SCHEMBL394967 0.75 NPC1 (0.47) ALDH1A1SMN1; SMN2MAPTCYP3A4MAPK1
Nitrobenzene SCHEMBL27287541 0.75 ALDH1A1 (0.59) ALDH1A1POLBSMN1; SMN2LMNAHSD17B10
SCHEMBL5145480 0.74 TAAR1 (0.47) ALDH1A1SMN1; SMN2LMNAMAPK1CA2
SCHEMBL6223902 0.74 ALDH1A1 (0.54) ALDH1A1POLBMAPTLMNAHSD17B10
SCHEMBL1165330 0.74 TSHR (0.51) ALDH1A1MAPTLMNAF2RL3
SCHEMBL4535882 0.74 ALDH1A1 (0.63) ALDH1A1POLBMAPTLMNA

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 134 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
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
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-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
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
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 2165/4885POLB 1445/4885SMN1; SMN2 4837/4885
US-10662192-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 ALDH1A1 2165/4885POLB 1445/4885SMN1; SMN2 4837/4885
US-20160318931-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 ALDH1A1 2165/4885POLB 1445/4885SMN1; SMN2 4837/4885
US-20080071095-A1 Cystic fibrosis transmembrane conductance CFTR, ABCB1, ABCC1 ALDH1A1 2651/4885POLB 2563/4885SMN1; SMN2 4860/4885
US-20060074075-A1 including cystic fibrosis transmembrane conductance regulator (\"CFTR\"), used for treating genetic disorders; respiratory system disorders CFTR, ABCC4, ABCC2 ALDH1A1 2221/4885POLB 2384/4885SMN1; SMN2 4740/4885

“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.