SCHEMBL3795684

SCHEMBL3795684

O=C(NCCOC(=O)c1ccc([N+](=O)[O-])cc1)OCC1c2ccccc2-c2ccccc21

nearest known ligand 0.59

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
▸ KMT2A Q03164 4/20 0.59
▸ MEN1 O00255 2/20 0.59
▸ MAPT P10636 2/20 0.51
▸ RXFP1 Q9HBX9 1/20 0.51
▸ ALOX5 P09917 1/20 0.43
▸ ATM Q13315 1/20 0.43
▸ L3MBTL1 Q9Y468 1/20 0.43
▸ EPHX2 P34913 1/20 0.42
▸ BCHE P06276 2/20 0.41
▸ NPC1 O15118 1/20 0.40
▸ RAB9A P51151 1/20 0.40
▸ SMN1; SMN2 Q16637 1/20 0.40
▸ TAAR1 Q96RJ0 1/20 0.40
▸ ADRB2 P07550 1/20 0.39
▸ ADRB1 P08588 1/20 0.39
▸ ADRB3 P13945 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
SCHEMBL556964 0.85 KMT2A (0.49) KMT2AMEN1MAPTEPHX2RAB9A
SCHEMBL3799030 0.84 KMT2A (0.55) KMT2AMAPTEPHX2NPC1RAB9A
SCHEMBL3829326 0.83 MGLL (0.54) KMT2AMAPTEPHX2RAB9A
SCHEMBL31548905 0.80 KMT2A (0.46) KMT2AMEN1MAPTEPHX2RAB9A
SCHEMBL7912741 0.80 KMT2A (0.53) KMT2AMAPTEPHX2NPC1RAB9A
SCHEMBL29566162 0.79 KMT2A (0.65) KMT2AMEN1MAPTRXFP1ALOX5
SCHEMBL30538270 0.78 MGLL (0.44) KMT2AMEN1EPHX2
SCHEMBL14656787 0.77 KMT2A (0.60) KMT2AMEN1EPHX2
SCHEMBL35211348 0.77 KMT2A (0.62) KMT2AEPHX2SMN1; SMN2
SCHEMBL6475569 0.77 KMT2A (0.62) KMT2AEPHX2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7812051-B2 Pharmaceutical compositions of β-lapachone and β-lapachone analogs with improved tumor targeting potential ARQULE, INC. (US) 2010-10-12 — — US disclosed
US-7812051-B2 Pharmaceutical compositions of β-lapachone and β-lapachone analogs with improved tumor targeting potential ARQULE, INC. (US) 2010-10-12 — — US disclosed
US-20090226395-A1 Pharmaceutical compositions of beta-lapachone and beta-lapachone analogs with improved tumor targeting potential ARQULE, INC. (US) 2009-09-10 — — US disclosed
US-20090226395-A1 Pharmaceutical compositions of beta-lapachone and beta-lapachone analogs with improved tumor targeting potential ARQULE, INC. (US) 2009-09-10 — — US disclosed
WO-2006020722-A2 POLYMER CONJUGATES OF BETA-LAPACHONE AND BETA-LAPACHONE ANALOGS FOR TUMOR TARGETING ARQULE, INC. (US) 2006-02-23 — — WO disclosed
US-20060034796-A1 conjugated to polyglutamic acid for enhanced permeability and retention effect ARQULE, INC. 2006-02-16 — — 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 (2 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-20090226395-A1 Pharmaceutical compositions of beta-lapachone and beta-lapachone analogs with improved tumor targeting potential NQO1, KEAP1, DLD KMT2A 3402/4885MEN1 1542/4885MAPT 2849/4885
US-20060034796-A1 conjugated to polyglutamic acid for enhanced permeability and retention effect QPCT, KEAP1, SLC46A1 KMT2A 1490/4885MEN1 2075/4885MAPT 2245/4885

“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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