SCHEMBL16841186

SCHEMBL16841186

COc1cc(C(C)=O)cc([N+](=O)[O-])c1Cl

nearest known ligand 0.51

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ LMNA P02545 4/20 0.50
▸ ALDH1A1 P00352 6/20 0.46
▸ MAPT P10636 3/20 0.46
▸ RAF1 P04049 1/20 0.46
▸ HPGD P15428 1/20 0.46
▸ MAPK1 P28482 1/20 0.46
▸ GFER P55789 1/20 0.46
▸ PAX8 Q06710 1/20 0.46
▸ MEN1 O00255 2/20 0.45
▸ KMT2A Q03164 2/20 0.45
▸ TTR P02766 2/20 0.45
▸ RECQL P46063 1/20 0.44
▸ TPMT P51580 1/20 0.43
▸ CYP3A4 P08684 1/20 0.43
▸ TSHR P16473 1/20 0.43
▸ TDP1 Q9NUW8 1/20 0.43
▸ GAA P10253 1/20 0.43
▸ L3MBTL1 Q9Y468 1/20 0.43
▸ ABCB1 P08183 1/20 0.42

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
SCHEMBL4248118 0.88 TPMT (0.57) LMNAALDH1A1MAPTRAF1HPGD
SCHEMBL19436450 0.88 MAPT (0.50) LMNAALDH1A1MAPTRAF1HPGD
SCHEMBL1458078 0.86 VCAM1 (0.49) LMNAALDH1A1MAPTRAF1HPGD
SCHEMBL11389414 0.85 VCAM1 (0.50) LMNAALDH1A1MAPTRAF1HPGD
SCHEMBL7370467 0.84 TPMT (0.56) LMNAALDH1A1MAPTMAPK1MEN1
SCHEMBL24084153 0.84 ALDH1A1 (0.55) ALDH1A1MAPTHPGDMAPK1MEN1
SCHEMBL5598228 0.83 LMNA (0.66) LMNAALDH1A1MAPTMEN1KMT2A
SCHEMBL31059025 0.83 LMNA (0.66) LMNAALDH1A1MAPTMEN1KMT2A
SCHEMBL31059024 0.83 LMNA (0.66) LMNAALDH1A1MAPTMEN1KMT2A
SCHEMBL25255894 0.81 KMT2A (0.50) LMNAALDH1A1MAPTHPGDMAPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170119750-A1 2- (AZAINDOL-2-YL) BENZIMIDAZOLES AS PAD4 INHIBITORS GLAXO GROUP LIMITED (GB) 2017-05-04 — — US disclosed
US-9518054-B2 2-(azaindol-2-yl) benz imidazoles as PAD4 inhibitors GLAXO GROUP LIMITED (GB) 2016-12-13 — — US disclosed
US-20160009716-A1 2 - (AZAINDOL-2-YL) BENZ IMIDAZOLES AS PAD4 INHIBITORS GLAXO GROUP LIMITED (GB) 2016-01-14 — — US disclosed
US-9127003-B2 2-(azaindol-2-yl)benzimidazoles as PAD4 inhibitors GLAXO GROUP LIMITED (GB) 2015-09-08 — — US disclosed
US-20150175600-A1 2-(AZAINDOL-2-YL)BENZIMIDAZOLES AS PAD4 INHIBITORS Glaxo Group Limited a corporation 2015-06-25 — — 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-20160009716-A1 2 - (AZAINDOL-2-YL) BENZ IMIDAZOLES AS PAD4 INHIBITORS PADI1, PADI4, PADI2 LMNA 2575/4885ALDH1A1 112/4885MAPT 4884/4885
US-20150175600-A1 2-(AZAINDOL-2-YL)BENZIMIDAZOLES AS PAD4 INHIBITORS PADI1, PADI4, PADI2 LMNA 2635/4885ALDH1A1 77/4885MAPT 4883/4885
US-20170119750-A1 2- (AZAINDOL-2-YL) BENZIMIDAZOLES AS PAD4 INHIBITORS PADI1, PADI4, PADI2 LMNA 2458/4885ALDH1A1 77/4885MAPT 4883/4885

“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.

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