Sugi Predict

Sugi Predict / Compounds / SCHEMBL1343470

SCHEMBL1343470

SCHEMBL1343470

CCC(C(=O)O)c1ccc([N+](=O)[O-])c(F)c1F

nearest known ligand 0.44

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ CYP1A2 P05177 2/20 0.44
▸ TSHR P16473 2/20 0.44
▸ AKR1C3 P42330 4/20 0.42
▸ AKR1C2 P52895 4/20 0.42
▸ HCAR3 P49019 2/20 0.37
▸ ALDH1A1 P00352 1/20 0.36
▸ GAA P10253 1/20 0.36
▸ HPGD P15428 1/20 0.36
▸ MEN1 O00255 1/20 0.35
▸ KMT2A Q03164 1/20 0.35
▸ CASP6 P55212 1/20 0.35
▸ SMN1; SMN2 Q16637 1/20 0.35

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
SCHEMBL28059708 0.78 CES2 (0.45) AKR1C3AKR1C2
SCHEMBL475205 0.77 CYP1A2 (0.72) CYP1A2TSHRAKR1C3AKR1C2ALDH1A1
SCHEMBL475201 0.77 CYP1A2 (0.72) CYP1A2TSHRAKR1C3AKR1C2ALDH1A1
SCHEMBL5150294 0.77 AKR1C3 (0.44) CYP1A2TSHRAKR1C3AKR1C2HCAR3
SCHEMBL4197252 0.77 CYP1A2 (0.50) CYP1A2TSHRAKR1C3AKR1C2ALDH1A1
SCHEMBL31248053 0.77 CYP1A2 (0.50) CYP1A2TSHRAKR1C3AKR1C2ALDH1A1
SCHEMBL7982264 0.75 CYP1A2 (0.47) CYP1A2TSHRAKR1C3AKR1C2HCAR3
SCHEMBL21061692 0.75 CYP1A2 (0.47) CYP1A2TSHRAKR1C3AKR1C2HCAR3
SCHEMBL1640119 0.75 AKR1C3 (0.55) CYP1A2AKR1C3AKR1C2ALDH1A1GAA
SCHEMBL1640118 0.75 AKR1C3 (0.55) CYP1A2AKR1C3AKR1C2ALDH1A1GAA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2225239-B1 HETEROCYCLIC ANTIVIRAL COMPOUNDS HOFFMANN LA ROCHE (CH) 2014-10-22 — — EP disclosed
US-8063064-B2 Non-nucleoside reverse transcriptase inhibitors ROCHE PALO ALTO LLC (US) 2011-11-22 — — US disclosed
US-8063028-B2 Heterocyclic antiviral compounds ROCHE PALO ALTO LLC (US) 2011-11-22 — — US disclosed
EP-2057125-B1 NON-NUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITORS HOFFMANN LA ROCHE (CH) 2011-03-30 — — EP disclosed
US-20110059975-A1 NON-NUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITORS KENNEDY-SMITH JOSHUA 2011-03-10 — — US disclosed
EP-2225239-A1 HETEROCYCLIC ANTIVIRAL COMPOUNDS F. Hoffmann-La Roche AG (CH) 2010-09-08 — — EP disclosed
US-7713974-B2 Non-nucleoside reverse transcriptase inhibitors ROCHE PALO ALTO LLC (US) 2010-05-11 — — US disclosed
WO-2009080534-A1 HETEROCYCLIC ANTIVIRAL COMPOUNDS F. HOFFMANN-LA ROCHE AG (CH) 2009-07-02 — — WO disclosed
US-20090170856-A1 HETEROCYCLIC ANTIVIRAL COMPOUNDS ROCHE PALO ALTO LLC 2009-07-02 — — US disclosed
EP-2057125-A1 NON-NUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITORS F. Hoffmann-Roche AG (CH) 2009-05-13 — — EP disclosed
US-20080045511-A1 Non-nucleoside reverse transcriptase inhibitors ROCHE PALO ALTO LLC 2008-02-21 — — US disclosed
WO-2008019968-A1 NON-NUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2008-02-21 — — WO disclosed
US-20070054909-A1 VLA-4 inhibitor compounds DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2007-03-08 — — US disclosed
US-7179819-B2 VLA-4 inhibitor compounds DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2007-02-20 — — US disclosed
EP-1189612-A4 VLA-4 INHIBITOR COMPOUNDS DAIICHI SEIYAKU CO (JP) 2005-02-16 — — EP disclosed
US-20040229858-A1 VLA-4 inhibitor compounds DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2004-11-18 — — US disclosed
US-6756378-B2 BENZYL -UREA, -THIOUREA, OR -GUANIDINE DERIVATIVES THAT INHIBIT THE BINDING OF LIGANDS TO ALPHA 4 BETA 1 INTEGRIN (VLA-4) PHARMACOPEIA DRUG DISCOVERY, INC. 2004-06-29 — — US disclosed
US-20030078249-A1 VLA-4 inhibitor compounds DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2003-04-24 — — US disclosed
EP-1189612-A1 VLA-4 INHIBITOR COMPOUNDS Daiichi Pharmaceutical Co., Ltd. (JP) 2002-03-27 — — EP disclosed
WO-2001000206-A1 VLA-4 INHIBITOR COMPOUNDS DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2001-01-04 — — 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-20030078249-A1 VLA-4 inhibitor compounds VCAM1, ICAM1, ITGA4 CYP1A2 2573/4885TSHR 3417/4885AKR1C3 760/4885
US-20080045511-A1 Non-nucleoside reverse transcriptase inhibitors ADORA2B, ADORA1, ADORA3 CYP1A2 238/4885TSHR 2885/4885AKR1C3 28/4885
US-20070054909-A1 VLA-4 inhibitor compounds VCAM1, ITGB4, ICAM1 CYP1A2 2606/4885TSHR 3309/4885AKR1C3 800/4885
US-20110059975-A1 NON-NUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITORS RPIA, ADORA2B, NQO2 CYP1A2 234/4885TSHR 2627/4885AKR1C3 48/4885
US-20040229858-A1 VLA-4 inhibitor compounds VCAM1, ICAM1, ITGB4 CYP1A2 2492/4885TSHR 3192/4885AKR1C3 870/4885
US-20090170856-A1 HETEROCYCLIC ANTIVIRAL COMPOUNDS REV1, XDH, RNASEH1 CYP1A2 381/4885TSHR 2556/4885AKR1C3 47/4885

“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.