SCHEMBL18172332

SCHEMBL18172332

CCC(C)(C)NC(=O)c1cc(I)cc([N+](=O)[O-])c1

nearest known ligand 0.55

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 2/20 0.55
HTT P42858 1/20 0.55
ALDH1A1 P00352 5/20 0.46
POLB P06746 1/20 0.42
MAPT P10636 1/20 0.41
RAB9A P51151 1/20 0.41
MEN1 O00255 2/20 0.40
KMT2A Q03164 2/20 0.40
ALOX5 P09917 1/20 0.40
LMNA P02545 1/20 0.39
HPGD P15428 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.39

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
SCHEMBL29727685 1.00 SMN1; SMN2 (0.55) SMN1; SMN2HTTALDH1A1POLBMAPT
SCHEMBL3071640 0.90 SMN1; SMN2 (0.61) SMN1; SMN2HTTALDH1A1POLBMAPT
SCHEMBL18496587 0.89 HTT (0.55) SMN1; SMN2HTTALDH1A1MAPTRAB9A
SCHEMBL18285352 0.86 HTT (0.50) SMN1; SMN2HTTALDH1A1MAPTMEN1
SCHEMBL18496608 0.80 HTT (0.45) SMN1; SMN2HTTALDH1A1MAPTMEN1
SCHEMBL5507071 0.79 ALDH1A1 (0.54) SMN1; SMN2HTTALDH1A1POLBMAPT
SCHEMBL18285290 0.78 HTT (0.49) SMN1; SMN2HTTALDH1A1POLBMAPT
SCHEMBL29727653 0.78 HTT (0.49) SMN1; SMN2HTTALDH1A1POLBMAPT
SCHEMBL18172342 0.77 NPSR1 (0.39) SMN1; SMN2HTTALDH1A1POLBMEN1
SCHEMBL13139938 0.77 SMN1; SMN2 (0.85) SMN1; SMN2HTTALDH1A1POLBMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-109071451-B Pyrazole compounds as EAAT3 inhibitors 豪夫迈·罗氏有限公司 2022-07-15 CN disclosed
CN-107531642-B Imidazole derivatives 豪夫迈·罗氏有限公司 2021-06-22 CN disclosed
CN-107207449-B Tetrazole derivatives for the treatment of psychotic disorders 豪夫迈·罗氏有限公司 2020-11-10 CN disclosed
EP-3464246-B1 PYRAZOL COMPOUNDS AS EAAT3 INHIBITORS HOFFMANN LA ROCHE (CH) 2020-07-08 EP disclosed
US-10577332-B2 Tetrazole derivatives HOFFMANN-LA ROCHE INC. (US) 2020-03-03 US disclosed
US-10457644-B2 Pyrazol compounds as EAAT3 inhibitors HOFFMAN-LA ROCHE INC. (US) 2019-10-29 US disclosed
US-20190119218-A1 PYRAZOL COMPOUNDS AS EAAT3 INHIBITORS HOFFMANN-LA ROCHE INC. (US) 2019-04-25 US disclosed
EP-3303299-B1 IMIDAZOLE DERIVATIVES HOFFMANN LA ROCHE (CH) 2019-04-24 EP disclosed
EP-3464246-A1 PYRAZOL COMPOUNDS AS EAAT3 INHIBITORS H. Hoffnabb-La Roche Ag (CH) 2019-04-10 EP disclosed
US-20180297961-A1 TETRAZOLE DERIVATIVES HOFFMANN-LA ROCHE INC. (US) 2018-10-18 US disclosed
US-10029989-B2 Imidazole derivatives HOFFMANN-LA ROCHE INC. (US) 2018-07-24 US disclosed
US-20180118692-A1 IMIDAZOLE DERIVATIVES HOFFMANN-LA ROCHE INC. (US) 2018-05-03 US disclosed
EP-3303299-A1 IMIDAZOLE DERIVATIVES H. Hoffnabb-La Roche Ag (CH) 2018-04-11 EP disclosed
EP-3286182-A1 TETRAZOLE DERIVATIVES FOR USE IN THE TREATMENT OF PSYCHIATRIC DISORDERS F. Hoffmann-La Roche AG (CH) 2018-02-28 EP disclosed
WO-2017202896-A1 PYRAZOL COMPOUNDS AS EAAT3 INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2017-11-30 WO disclosed
WO-2016193235-A1 IMIDAZOLE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2016-12-08 WO disclosed
WO-2016169902-A1 TETRAZOLE DERIVATIVES FOR USE IN THE TREATMENT OF PSYCHIATRIC DISORDERS F. HOFFMANN-LA ROCHE AG (CH) 2016-10-27 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-20190119218-A1 PYRAZOL COMPOUNDS AS EAAT3 INHIBITORS SLC1A1, SLC1A3, SLC1A2 SMN1; SMN2 4697/4885HTT 1122/4885ALDH1A1 873/4885
US-10457644-B2 Pyrazol compounds as EAAT3 inhibitors SLC1A1, SLC1A3, SLC1A2 SMN1; SMN2 4697/4885HTT 1122/4885ALDH1A1 873/4885
US-10577332-B2 Tetrazole derivatives MC2R, MC3R, GABRR3 SMN1; SMN2 3684/4885HTT 394/4885ALDH1A1 1477/4885
US-20180118692-A1 IMIDAZOLE DERIVATIVES DRD3, GABRR3, DRD4 SMN1; SMN2 3964/4885HTT 530/4885ALDH1A1 765/4885
US-10029989-B2 Imidazole derivatives DRD3, GABRR3, DRD4 SMN1; SMN2 3964/4885HTT 530/4885ALDH1A1 765/4885
US-20180297961-A1 TETRAZOLE DERIVATIVES MC2R, MC3R, GABRR3 SMN1; SMN2 3684/4885HTT 394/4885ALDH1A1 1477/4885

“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.