SCHEMBL222640

SCHEMBL222640

COc1cc([N+](=O)[O-])ccc1OCCOC(C)=O

nearest known ligand 0.57

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 5/20 0.57
LMNA P02545 4/20 0.54
ALDH1A1 P00352 3/20 0.54
MAPT P10636 6/20 0.53
HPGD P15428 2/20 0.53
RAB9A P51151 2/20 0.53
CYP3A4 P08684 2/20 0.53
CYP2C19 P33261 2/20 0.53
NPC1 O15118 1/20 0.53
CYP1A2 P05177 1/20 0.53
CYP2D6 P10635 1/20 0.53
CYP2C9 P11712 1/20 0.53
HTT P42858 2/20 0.50
PKM P14618 1/20 0.49
TDP1 Q9NUW8 1/20 0.49
KMT2A Q03164 4/20 0.48
MEN1 O00255 3/20 0.48
MAPK1 P28482 1/20 0.48
GAA P10253 1/20 0.47

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
SCHEMBL4028966 0.95 SMN1; SMN2 (0.57) SMN1; SMN2LMNAALDH1A1MAPTHPGD
SCHEMBL13946946 0.85 SMN1; SMN2 (0.46) SMN1; SMN2ALDH1A1MAPTHPGDRAB9A
SCHEMBL224123 0.83 TDP1 (0.60) SMN1; SMN2LMNAALDH1A1MAPTHPGD
SCHEMBL1531330 0.82 KMT2A (0.54) SMN1; SMN2ALDH1A1MAPTHPGDRAB9A
SCHEMBL31666526 0.82 ALDH1A1 (0.46) SMN1; SMN2LMNAALDH1A1MAPTHPGD
SCHEMBL1929569 0.80 MAPT (0.58) SMN1; SMN2LMNAALDH1A1MAPTHPGD
SCHEMBL2086989 0.80 MAPT (0.61) SMN1; SMN2LMNAALDH1A1MAPTHPGD
SCHEMBL4038925 0.80 MAPT (0.65) SMN1; SMN2LMNAALDH1A1MAPTHPGD
SCHEMBL4199965 0.80 HTT (0.59) SMN1; SMN2LMNAALDH1A1MAPTHPGD
SCHEMBL1144020 0.80 VCP (0.59) SMN1; SMN2LMNAMAPTHTTPKM

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9725465-B2 Biaryl acetamide compounds and methods of use thereof AMBIT BIOSCIENCES CORPORATION (US) 2017-08-08 US disclosed
EP-3039021-A1 BIARYL ACETAMIDE COMPOUNDS AND METHODS OF USE THEREOF Ambit Biosciences Corporation (US) 2016-07-06 EP disclosed
EP-2507243-B1 SPIROINDOLINONE PYRROLIDINES HOFFMANN LA ROCHE (CH) 2015-06-10 EP disclosed
US-20150065468-A1 BIARYL ACETAMIDE COMPOUNDS AND METHODS OF USE THEREOF AMBIT BIOSCIENCES CORP (US) 2015-03-05 US disclosed
WO-2015031613-A1 BIARYL ACETAMIDE COMPOUNDS AND METHODS OF USE THEREOF AMBIT BIOSCIENCES CORPORATION (US) 2015-03-05 WO disclosed
EP-2507243-A1 SPIROINDOLINONE PYRROLIDINES F. Hoffmann-La Roche AG (CH) 2012-10-10 EP disclosed
WO-2012038307-A1 SPIRO SUBSTITUTED PYRROLO[1,2-C]IMIDAZOLE DERIVATIVES USEFUL AS MDM2 INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2012-03-29 WO disclosed
US-20120071499-A1 Substituted Spiro[3H-Indole-3,6'(5'H)-[1H]Pyrrolo[1,2c]Imidazole-1',2(1H,2'H)-diones CHU XIN-JIE (US) 2012-03-22 US disclosed
US-8088815-B2 Spiroindolinone pyrrolidines HOFFMAN-LA ROCHE INC. (US) 2012-01-03 US disclosed
WO-2011067185-A1 SPIROINDOLINONE PYRROLIDINES F. HOFFMANN-LA ROCHE AG (CH) 2011-06-09 WO disclosed
US-20110130398-A1 SPIROINDOLINONE PYRROLIDINES BARTKOVITZ DAVID JOSEPH 2011-06-02 US 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-20120071499-A1 Substituted Spiro[3H-Indole-3,6'(5'H)-[1H]Pyrrolo[1,2c]Imidazole-1',2(1H,2'H)-diones IDO1, IDH3A, H1-3 SMN1; SMN2 2383/4885LMNA 3373/4885ALDH1A1 261/4885
US-20150065468-A1 BIARYL ACETAMIDE COMPOUNDS AND METHODS OF USE THEREOF ERBB2, ERBB3, AADAC SMN1; SMN2 2244/4885LMNA 2616/4885ALDH1A1 1370/4885
US-20110130398-A1 SPIROINDOLINONE PYRROLIDINES RPS4Y1, RB1, RPS4X SMN1; SMN2 2283/4885LMNA 1998/4885ALDH1A1 416/4885

“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.