SCHEMBL4523311

SCHEMBL4523311

Cc1cc(OS(=O)(=O)C(F)(F)F)ccc1[N+](=O)[O-]

nearest known ligand 0.50

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.46
MAPT P10636 4/20 0.46
KDM4E B2RXH2 3/20 0.43
PTPN1 P18031 1/20 0.43
MEN1 O00255 2/20 0.43
KMT2A Q03164 2/20 0.43
HTT P42858 1/20 0.43
NPC1 O15118 3/20 0.42
RAB9A P51151 3/20 0.42
SMN1; SMN2 Q16637 2/20 0.42
ALDH1A1 P00352 6/20 0.42
LMNA P02545 1/20 0.41
POLB P06746 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
HSD17B10 Q99714 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
SCHEMBL4651418 0.90 MAPT (0.39) TSHRMAPTKDM4EPTPN1MEN1
SCHEMBL1578830 0.83 TDP1 (0.50) PTPN1MEN1KMT2ARAB9AALDH1A1
SCHEMBL9913527 0.80 VCAM1 (0.54) MAPTKDM4EPTPN1MEN1KMT2A
SCHEMBL13807644 0.80 MAPT (0.49) TSHRMAPTKDM4EMEN1KMT2A
SCHEMBL3871266 0.79 VCAM1 (0.50) PTPN1POLB
SCHEMBL6786223 0.79 PTPN1 (0.41) MAPTKDM4EPTPN1ALDH1A1HSD17B10
SCHEMBL6940149 0.79 TDP1 (0.44) SMN1; SMN2ALDH1A1LMNAPOLB
SCHEMBL3434984 0.78 PTPN1 (0.46) MAPTPTPN1MEN1KMT2ANPC1
SCHEMBL2769218 0.78 TDP1 (0.53) MAPTMEN1KMT2ANPC1RAB9A
SCHEMBL5159141 0.78 VDR (0.41) TSHRMAPTPTPN1KMT2AALDH1A1

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 15 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8211919-B2 Amide derivatives as rock inhibitors ASTELLAS PHARMA INC. (JP) 2012-07-03 US disclosed
US-20090105231-A1 AMIDE DERIVATIVES AS ROCK INHIBITORS ASTELLAS PHARMA INC. (JP) 2009-04-23 US disclosed
EP-1408986-B1 PROTEOMIMETIC COMPOUNDS AND METHODS UNIV YALE (US) 2008-09-24 EP disclosed
CN-101253152-A Amide derivatives as ROCK inhibitors ASTELLAS PHARMA INC (JP) 2008-08-27 CN disclosed
EP-1922306-A2 AMIDE DERIVATIVES AS ROCK INHIBITORS Astellas Pharma Inc. (JP) 2008-05-21 EP disclosed
US-7312246-B2 Proteomimetic compounds and methods YALE UNIVERSITY (US) 2007-12-25 US disclosed
WO-2007026920-A2 AMIDE DERIVATIVES AS ROCK INHIBITORS ASTELLAS PHARMA INC. (JP) 2007-03-08 WO disclosed
EP-1408986-A4 PROTEOMIMETIC COMPOUNDS AND METHODS UNIV YALE (US) 2006-01-11 EP disclosed
US-20050215563-A1 Proteomimetic compounds and methods YALE UNIVERSITY 2005-09-29 US disclosed
US-6858600-B2 Proteomimetic compounds and methods YALE UNIVERSITY (US) 2005-02-22 US disclosed
EP-1408986-A2 PROTEOMIMETIC COMPOUNDS AND METHODS YALE UNIVERSITY (US) 2004-04-21 EP disclosed
US-20030008882-A1 Proteomimetic compounds and methods NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2003-01-09 US disclosed
WO-2002089738-A2 PROTEOMIMETIC COMPOUNDS AND METHODS YALE UNIVERSITY (US) 2002-11-14 WO disclosed
US-6228868-B1 ANTICARCINOGENIC AND ANTITUMOR AGENTS ABBOTT LABORATORIES 2001-05-08 US disclosed
WO-2000006556-A1 SUBSTITUTED OXAZOLINES AS ANTIPROLIFERATIVE AGENTS ABBOTT LABORATORIES (US) 2000-02-10 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 (3 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-20030008882-A1 Proteomimetic compounds and methods PACSIN2, HSP90B1, PHLPP2 TSHR 4449/4885MAPT 1399/4885KDM4E 4750/4885
US-20050215563-A1 Proteomimetic compounds and methods PACSIN2, HSP90B1, PHLPP2 TSHR 4449/4885MAPT 1399/4885KDM4E 4750/4885
US-20090105231-A1 AMIDE DERIVATIVES AS ROCK INHIBITORS ROCK1, ROCK2, RHOA TSHR 2514/4885MAPT 236/4885KDM4E 941/4885

“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.