SCHEMBL546063

SCHEMBL546063

O=C(c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1)N1CCOCC1

nearest known ligand 0.78

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.78
GAA P10253 3/20 0.78
KDM4E B2RXH2 2/20 0.78
KMT2A Q03164 2/20 0.66
MEN1 O00255 1/20 0.66
SMN1; SMN2 Q16637 3/20 0.63
L3MBTL1 Q9Y468 1/20 0.63
LMNA P02545 3/20 0.61
HTT P42858 2/20 0.61
NPC1 O15118 1/20 0.61
RAB9A P51151 1/20 0.61
PKM P14618 1/20 0.56
MAPT P10636 3/20 0.55

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
SCHEMBL16054062 0.90 ALDH1A1 (0.64) ALDH1A1GAAKDM4EKMT2AMEN1
SCHEMBL6414184 0.89 ALDH1A1 (0.74) ALDH1A1GAAKDM4EKMT2AMEN1
SCHEMBL20597980 0.87 GAA (0.72) ALDH1A1GAAKDM4EKMT2AMEN1
SCHEMBL11287512 0.87 GAA (0.72) ALDH1A1GAAKDM4EKMT2AMEN1
SCHEMBL22767195 0.87 GAA (1.00) ALDH1A1GAAKDM4EKMT2AMEN1
SCHEMBL30501408 0.87 GAA (0.72) ALDH1A1GAAKDM4EKMT2AMEN1
SCHEMBL32660033 0.87 GAA (0.72) ALDH1A1GAAKDM4EKMT2AMEN1
SCHEMBL14313743 0.87 ALDH1A1 (0.72) ALDH1A1GAAKDM4EKMT2AMEN1
SCHEMBL16982491 0.87 ALDH1A1 (0.72) ALDH1A1GAAKDM4EKMT2AMEN1
SCHEMBL2944851 0.87 ALDH1A1 (1.00) ALDH1A1GAAKDM4EKMT2AMEN1

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 111 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-116217551-B Substituted indazole or azaindazole compounds and application thereof 河南中医药大学 2024-07-30 CN disclosed
WO-2023242228-A1 4-SUBSTITUTED (1H-BENZO[D]IMIDAZOL-2-YL)-1H-PYRAZOLES AS BUB1 INHIBITORS USEFUL FOR TREATING CANCERS UNIVERSITEIT LEIDEN (NL) 2023-12-21 WO disclosed
EP-4293019-A1 4-SUBSTITUTED (1H-BENZO[D]IMIDAZOL-2-YL)-1H-PYRAZOLES AS BUB1 INHIBITORS USEFUL FOR TREATING CANCERS Netherlands Translational Research Center Holding B.V. (NL) 2023-12-20 EP disclosed
CN-113214287-B HPK1 inhibitors and methods of use thereof 大学健康网络 2023-10-20 CN disclosed
CN-116217551-A Substituted indazole or azaindazole compounds and application thereof 河南中医药大学 2023-06-06 CN disclosed
CN-112047932-B Pyrazole spleen tyrosine kinase inhibitor and preparation method and application thereof 中国药科大学 2022-11-08 CN disclosed
US-20220002313-A1 HPK1 INHIBITORS AND METHODS OF USING SAME UNIVERSITY HEALTH NETWORK (CA) 2022-01-06 US disclosed
US-20220002313-A1 HPK1 INHIBITORS AND METHODS OF USING SAME UNIVERSITY HEALTH NETWORK (CA) 2022-01-06 US disclosed
US-11059832-B2 HPK1 inhibitors and methods of using same UNIVERSITY HEALTH NETWORK (CA) 2021-07-13 US disclosed
US-11059832-B2 HPK1 inhibitors and methods of using same UNIVERSITY HEALTH NETWORK (CA) 2021-07-13 US disclosed
US-20070135477-A1 Benzimidazole derivatives and their use as protein kinases inhibitors ASTEX THERAPEUCTICS, LIMITED (US) 2007-06-14 US disclosed
WO-2006070192-A1 THIAZOLE AND ISOTHIAZOLE DERIVATIVES THAT MODULATE THE ACIVITY OF CDK, GSK AND AURORA KYNASES ASTEX THERAPEUTICS LIMITED (GB) 2006-07-06 WO disclosed
WO-2006070192-A1 THIAZOLE AND ISOTHIAZOLE DERIVATIVES THAT MODULATE THE ACIVITY OF CDK, GSK AND AURORA KYNASES ASTEX THERAPEUTICS LIMITED (GB) 2006-07-06 WO disclosed
WO-2006070195-A1 PYRAZOLE COMPOUNDS THAT MODULATE THE ACTIVITY OF CDK, GSK AND AURORA KINASES ASTEX THERAPEUTICS LIMITED (GB) 2006-07-06 WO disclosed
EP-1648426-A2 BENZIMIDAZOLE DERIVATIVES AND THEIR USE AS PROTEIN KINASES INHIBITORS Astex Therapeutics Limited (GB) 2006-04-26 EP disclosed
WO-2005002552-A2 BENZIMIDAZOLE DERIVATIVES AND THEIR USE AS PROTEIN KINASES INHIBITORS ASTEX THERAPEUTICS LIMITED (GB) 2005-01-13 WO disclosed
WO-2005002552-A2 BENZIMIDAZOLE DERIVATIVES AND THEIR USE AS PROTEIN KINASES INHIBITORS ASTEX THERAPEUTICS LIMITED (GB) 2005-01-13 WO disclosed
US-4312873-A FUNGICIDES SYNTEX (U.S.A.) INC. (US) 1982-01-26 US disclosed
US-4191764-A FUNGICIDES SYNTEX (U.S.A.) INC. (US) 1980-03-04 US disclosed
US-4139626-A FUNGICIDES SYNTEX (U.S.A.) INC. (US) 1979-02-13 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-11059832-B2 HPK1 inhibitors and methods of using same PDXK, PDK3, PDK2 ALDH1A1 2442/4885GAA 3453/4885KDM4E 941/4885
US-20070135477-A1 Benzimidazole derivatives and their use as protein kinases inhibitors CDK1, AURKA, CDK2 ALDH1A1 1157/4885GAA 1133/4885KDM4E 828/4885
US-20220002313-A1 HPK1 INHIBITORS AND METHODS OF USING SAME PDXK, PDK3, PDK2 ALDH1A1 2458/4885GAA 3500/4885KDM4E 930/4885

“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.