SCHEMBL3795321

SCHEMBL3795321

C=C(C)C(=O)NCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.57

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MGLL Q99685 2/20 0.57
BCL9 O00512 1/20 0.55
CTNNB1 P35222 1/20 0.55
HDAC1 Q13547 3/20 0.46
HDAC3 O15379 2/20 0.46
HDAC2 Q92769 2/20 0.46
HDAC8 Q9BY41 2/20 0.46
HDAC4 P56524 1/20 0.46
HDAC7 Q8WUI4 1/20 0.46
HDAC10 Q969S8 1/20 0.46
HDAC11 Q96DB2 1/20 0.46
HDAC6 Q9UBN7 1/20 0.46
HDAC9 Q9UKV0 1/20 0.46
HDAC5 Q9UQL6 1/20 0.46
MAPT P10636 3/20 0.44
SMN1; SMN2 Q16637 2/20 0.44
RAB9A P51151 2/20 0.44
NPC1 O15118 1/20 0.44
KMT2A Q03164 1/20 0.44
ALDH1A1 P00352 2/20 0.43

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
SCHEMBL8372727 1.00 MGLL (0.57) MGLLBCL9CTNNB1HDAC1HDAC3
SCHEMBL3791109 0.83 BCL9 (0.56) MGLLBCL9CTNNB1MAPTSMN1; SMN2
SCHEMBL7079988 0.82 BCL9 (0.73) MGLLBCL9CTNNB1MAPTSMN1; SMN2
SCHEMBL530771 0.82 BCL9 (0.73) MGLLBCL9CTNNB1MAPTSMN1; SMN2
SCHEMBL570540 0.82 BCL9 (0.73) MGLLBCL9CTNNB1MAPTSMN1; SMN2
SCHEMBL531155 0.82 BCL9 (0.73) MGLLBCL9CTNNB1MAPTSMN1; SMN2
SCHEMBL3156654 0.81 MGLL (0.56) MGLLBCL9CTNNB1HDAC1HDAC3
SCHEMBL531007 0.81 BCL9 (0.76) MGLLBCL9CTNNB1MAPTSMN1; SMN2
SCHEMBL6200587 0.81 MGLL (0.62) MGLLBCL9CTNNB1HDAC1HDAC3
SCHEMBL9446512 0.80 BCL9 (0.70) MGLLBCL9CTNNB1MAPTSMN1; SMN2

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 10 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-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
US-5547667-A DRUG DELIVERY FARMITALIA CARLO ERBA S.R.L. (IT) 1996-08-20 US disclosed
EP-0495053-B1 NEW LINKER FOR BIOACTIVE AGENTS PHARMACIA SPA (IT) 1996-03-27 EP disclosed
US-5387578-A Releasing drugs from bioactive agents in order to improve the therapeutic efficacy and reduce their toxic effects FARMITALIA CARLO ERBA S.R.L. (IT) 1995-02-07 US disclosed
WO-1993023570-A1 OLIGONUCLEOTIDES HAVING CONJUGATES ATTACHED AT THE 2'-POSITION OF THE SUGAR MOIETY PHARMAGENICS, INC. (US) 1993-11-25 WO disclosed
EP-0495053-A1 NEW LINKER FOR BIOACTIVE AGENTS. ERBA CARLO SPA (IT) 1992-07-22 EP disclosed
WO-1992002255-A1 NEW LINKER FOR BIOACTIVE AGENTS FARMITALIA CARLO ERBA S.R.L. (IT) 1992-02-20 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 (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 MGLL 4234/4885BCL9 3274/4885CTNNB1 706/4885
US-20060034796-A1 conjugated to polyglutamic acid for enhanced permeability and retention effect QPCT, KEAP1, SLC46A1 MGLL 4549/4885BCL9 3788/4885CTNNB1 4522/4885

“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.