SCHEMBL397890

SCHEMBL397890

CC(C)(C)c1ccc([N+](=O)[O-])cc1C#N

nearest known ligand 0.58

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
VCAM1 P19320 3/20 0.58
ALDH1A1 P00352 9/20 0.51
LMNA P02545 6/20 0.51
SMN1; SMN2 Q16637 4/20 0.48
GAA P10253 3/20 0.48
MEN1 O00255 2/20 0.46
KMT2A Q03164 2/20 0.46
L3MBTL1 Q9Y468 2/20 0.46
GALR3 O60755 1/20 0.46
HTT P42858 1/20 0.46
RECQL P46063 1/20 0.46
XDH P47989 1/20 0.44
MAPT P10636 2/20 0.44
TSHR P16473 2/20 0.42
TDP1 Q9NUW8 2/20 0.42
BCL6 P41182 1/20 0.41
BCOR Q6W2J9 1/20 0.41
CYP3A4 P08684 1/20 0.40

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
SCHEMBL3522985 0.87 VCAM1 (0.54) VCAM1ALDH1A1LMNASMN1; SMN2GAA
SCHEMBL16954474 0.83 HTT (0.46) VCAM1ALDH1A1LMNASMN1; SMN2MEN1
SCHEMBL10928662 0.79 SMN1; SMN2 (0.54) VCAM1ALDH1A1LMNASMN1; SMN2GAA
SCHEMBL73860 0.78 VCAM1 (0.70) VCAM1ALDH1A1LMNASMN1; SMN2GAA
SCHEMBL11654599 0.78 SMN1; SMN2 (0.60) ALDH1A1LMNASMN1; SMN2MEN1KMT2A
SCHEMBL12825156 0.78 XDH (0.60) VCAM1ALDH1A1LMNASMN1; SMN2GAA
SCHEMBL1343971 0.77 VCAM1 (0.64) VCAM1ALDH1A1LMNASMN1; SMN2GAA
SCHEMBL29557322 0.77 VCAM1 (0.64) VCAM1ALDH1A1LMNASMN1; SMN2GAA
SCHEMBL4054501 0.77 VCAM1 (0.64) VCAM1ALDH1A1LMNASMN1; SMN2GAA
Fluoride SCHEMBL28259583 0.77 VCAM1 (0.68) VCAM1ALDH1A1LMNASMN1; SMN2GAA

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 142 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
US-20180319812-A1 HETEROCYCLIC COMPOUND ACTION MEDICAL TECHNOLOGIES, LLC 2018-11-08 US disclosed
US-10053468-B2 Heterocyclic compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2018-08-21 US disclosed
US-9969694-B2 N-(arylalkyl)-N′-pyrazolyl-urea, thiourea, guanidine and cyanoguanidine compounds as TrkA kinase inhibitors ARRAY BIOPHARMA INC. (US) 2018-05-15 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
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
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 VCAM1 1905/4885ALDH1A1 2165/4885LMNA 2816/4885
US-10053468-B2 Heterocyclic compound RORC, RORB, RORA VCAM1 1575/4885ALDH1A1 210/4885LMNA 4363/4885
US-20180319812-A1 HETEROCYCLIC COMPOUND RORC, RORB, RORA VCAM1 1575/4885ALDH1A1 210/4885LMNA 4363/4885
US-10662192-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 VCAM1 1905/4885ALDH1A1 2165/4885LMNA 2816/4885
US-20080071095-A1 Cystic fibrosis transmembrane conductance CFTR, ABCB1, ABCC1 VCAM1 1907/4885ALDH1A1 2651/4885LMNA 3399/4885
US-20060074075-A1 including cystic fibrosis transmembrane conductance regulator (\"CFTR\"), used for treating genetic disorders; respiratory system disorders CFTR, ABCC4, ABCC2 VCAM1 3307/4885ALDH1A1 2221/4885LMNA 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.