SCHEMBL1719601

SCHEMBL1719601

COc1cc(C(N)=O)cc([N+](=O)[O-])c1

nearest known ligand 0.68

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 4/20 0.68
CYP3A4 P08684 1/20 0.68
TSHR P16473 2/20 0.51
ALOX5 P09917 2/20 0.51
PARP1 P09874 2/20 0.49
MAPT P10636 6/20 0.48
LMNA P02545 4/20 0.48
MEN1 O00255 3/20 0.48
KMT2A Q03164 3/20 0.48
MAPK1 P28482 1/20 0.48
HTT P42858 1/20 0.48
AHR P35869 1/20 0.47
L3MBTL1 Q9Y468 2/20 0.47
CA1 P00915 1/20 0.46
CA2 P00918 1/20 0.46
PARP10 Q53GL7 1/20 0.46
PARP2 Q9UGN5 1/20 0.46
PARP4 Q9UKK3 1/20 0.46
ALDH1A1 P00352 2/20 0.45
NPC1 O15118 2/20 0.45

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
Hydrochloric Acid SCHEMBL29868255 0.98 SMN1; SMN2 (0.66) SMN1; SMN2CYP3A4TSHRALOX5PARP1
SCHEMBL1099548 0.85 MEN1 (0.55) SMN1; SMN2CYP3A4ALOX5MAPTLMNA
SCHEMBL31191372 0.85 ALDH1A1 (0.53) SMN1; SMN2CYP3A4ALOX5MAPTLMNA
SCHEMBL15171158 0.84 ALOX5 (0.49) SMN1; SMN2CYP3A4ALOX5MAPTLMNA
SCHEMBL16396603 0.83 ALDH1A1 (0.51) SMN1; SMN2CYP3A4TSHRALOX5MAPT
SCHEMBL419102 0.83 ALOX5 (0.55) SMN1; SMN2ALOX5MAPTLMNAMEN1
SCHEMBL16952226 0.83 ALOX5 (0.50) SMN1; SMN2CYP3A4ALOX5MAPTLMNA
Nitromide SCHEMBL193674 0.82 CYP3A4 (1.00) SMN1; SMN2CYP3A4TSHRALOX5PARP1
SCHEMBL3087777 0.82 CYP3A4 (0.91) SMN1; SMN2CYP3A4TSHRALOX5PARP1
SCHEMBL10379110 0.81 ALOX5 (0.47) SMN1; SMN2CYP3A4ALOX5MAPTLMNA

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
EP-1506196-B1 PYRAZOLOPYRIMIDINES AS SODIUM CHANNEL INHIBITORS ICAGEN INC (US) 2012-01-18 EP claimed
CN-118401531-A Benzimidazole compound and medical application thereof 中国科学院上海药物研究所 2024-07-26 CN disclosed
CN-117658992-A Benzimidazole compound, preparation method and pharmaceutical application thereof 中国医学科学院药物研究所 2024-03-08 CN disclosed
WO-2023131333-A1 BENZIMIDAZOLE COMPOUND AND MEDICAL USE THEREOF 中国科学院上海药物研究所 2023-07-13 WO disclosed
WO-2022261466-A1 LIPID CRYSTALLINE COMPOSITIONS WITH ENHANCED STABILITY FOR TOPICAL DELIVERY OF ACTIVE AGENT COMBINATIONS ANKH LIFE SCIENCES LIMITED (IE) 2022-12-15 WO disclosed
CN-112521371-B Heterocyclic amide compound, pharmaceutically acceptable salt thereof, preparation method and application thereof 中国药科大学 2022-11-25 CN disclosed
EP-3147285-A2 PURINONE COMPOUNDS AS KINASE INHIBITORS Pharmacyclics, Inc. (US) 2017-03-29 EP disclosed
US-20160368924-A1 PURINONE COMPOUNDS AS KINASE INHIBITORS PHARMACYCLICS, INC. 2016-12-22 US disclosed
US-9469642-B2 Purinone compounds as kinase inhibitors PHARMACYCLICS LLC (US) 2016-10-18 US disclosed
US-20140378446-A1 PURINONE COMPOUNDS AS KINASE INHIBITORS PHARMACYCLICS, INC. (US) 2014-12-25 US disclosed
EP-2809672-A1 PURINONE COMPOUNDS AS KINASE INHIBITORS Pharmacyclics, Inc. (US) 2014-12-10 EP disclosed
WO-2013116382-A1 PURINONE COMPOUNDS AS KINASE INHIBITORS PHARMACYCLICS, INC. (US) 2013-08-08 WO disclosed
US-7098335-B2 Pyrazolopyrimidine compositions ICAGEN, INC. (US) 2006-08-29 US disclosed
US-20050215569-A1 Pyrazolopyrimidines ICAGEN, INC. (US) 2005-09-29 US disclosed
US-6833371-B2 Contacting cell with a sodium channel-inhibiting amount of a compound comprising a pyrazolopyrimidine moiety for decreasing ion flow through a voltage-dependent sodium channel in a cell ICAGEN, INC. 2004-12-21 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-20050215569-A1 Pyrazolopyrimidines SCN3A, TRPV3, P2RX3 SMN1; SMN2 697/4885CYP3A4 2543/4885TSHR 4590/4885
US-20160368924-A1 PURINONE COMPOUNDS AS KINASE INHIBITORS BTK, LCK, BCL9 SMN1; SMN2 4666/4885CYP3A4 3543/4885TSHR 3511/4885
US-20140378446-A1 PURINONE COMPOUNDS AS KINASE INHIBITORS BTK, LCK, BCL9 SMN1; SMN2 4666/4885CYP3A4 3543/4885TSHR 3511/4885

“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.