SCHEMBL2968993

SCHEMBL2968993

O=C(NCCCO)c1c([N+](=O)[O-])ccc(N(CCBr)CCBr)c1[N+](=O)[O-]

nearest known ligand 0.39

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
PRMT5 O14744 1/20 0.39
WDR77 Q9BQA1 1/20 0.39
NSD2 O96028 1/20 0.35
NCOA1 Q15788 1/20 0.35
NCOA3 Q9Y6Q9 1/20 0.35
ALDH1A1 P00352 5/20 0.35
GSTM2 P28161 4/20 0.33
GSTP1 P09211 3/20 0.33
HCAR3 P49019 1/20 0.33
LMNA P02545 1/20 0.33
POLB P06746 1/20 0.33
TMEM97 Q5BJF2 1/20 0.33
SIGMAR1 Q99720 1/20 0.33
TSHR P16473 1/20 0.33
TDP1 Q9NUW8 1/20 0.33
MAPT P10636 2/20 0.31
SMN1; SMN2 Q16637 2/20 0.31
KDM4E B2RXH2 1/20 0.31
HTT P42858 1/20 0.31

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
SCHEMBL2968995 0.97 PRMT5 (0.38) PRMT5WDR77NSD2NCOA1NCOA3
SCHEMBL2977058 0.93 GSTP1 (0.39) PRMT5WDR77NSD2NCOA1NCOA3
SCHEMBL3575364 0.89 PRMT5 (0.36) PRMT5WDR77ALDH1A1GSTM2GSTP1
SCHEMBL3580931 0.86 PRMT5 (0.35) PRMT5WDR77ALDH1A1GSTM2LMNA
SCHEMBL3582399 0.86 ALDH1A1 (0.38) PRMT5WDR77ALDH1A1HCAR3LMNA
SCHEMBL2975103 0.83 ALDH1A1 (0.37) PRMT5WDR77NSD2NCOA1NCOA3
SCHEMBL3577215 0.82 PRMT5 (0.33) PRMT5WDR77NSD2NCOA1NCOA3
SCHEMBL2977488 0.82 SMN1; SMN2 (0.53) ALDH1A1LMNATSHRMAPTSMN1; SMN2
SCHEMBL3587292 0.80 ALDH1A1 (0.37) PRMT5WDR77NSD2NCOA1NCOA3
SCHEMBL2977189 0.79 ALDH1A1 (0.37) PRMT5WDR77ALDH1A1LMNAPOLB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100010094-A1 Novel nitrophenyl mustard and nitrophenylaziridine alcohols and their corresponding phosphates and their use as targeted cytotoxic agents AUCKLAND UNISERVICES LIMITED (NZ) 2010-01-14 US claimed
US-20070032455-A1 Novel nitrophenyl mustard and nitrophenylaziridine alcohols and their corresponding phosphates and their use as targeted cytotoxic agents AUCKLAND UNIVERVICES LIMITED (NZ) 2007-02-08 US claimed
US-7776924-B2 Nitroaniline-based alkylating agents and their use as prodrugs AUCKLAND UNISERVICES LIMITED (NZ) 2010-08-17 US disclosed
US-20100010094-A1 Novel nitrophenyl mustard and nitrophenylaziridine alcohols and their corresponding phosphates and their use as targeted cytotoxic agents AUCKLAND UNISERVICES LIMITED (NZ) 2010-01-14 US disclosed
US-20100010094-A1 Novel nitrophenyl mustard and nitrophenylaziridine alcohols and their corresponding phosphates and their use as targeted cytotoxic agents AUCKLAND UNISERVICES LIMITED (NZ) 2010-01-14 US disclosed
US-20100010094-A1 Novel nitrophenyl mustard and nitrophenylaziridine alcohols and their corresponding phosphates and their use as targeted cytotoxic agents AUCKLAND UNISERVICES LIMITED (NZ) 2010-01-14 US disclosed
US-7629332-B2 Nitrophenyl mustard and nitrophenylaziridine alcohols and their corresponding phosphates and their use as targeted cytotoxic agents AUCKLAND UNISERVICES LIMITED (NZ) 2009-12-08 US disclosed
US-7629332-B2 Nitrophenyl mustard and nitrophenylaziridine alcohols and their corresponding phosphates and their use as targeted cytotoxic agents AUCKLAND UNISERVICES LIMITED (NZ) 2009-12-08 US disclosed
US-7629332-B2 Nitrophenyl mustard and nitrophenylaziridine alcohols and their corresponding phosphates and their use as targeted cytotoxic agents AUCKLAND UNISERVICES LIMITED (NZ) 2009-12-08 US disclosed
US-20070032455-A1 Novel nitrophenyl mustard and nitrophenylaziridine alcohols and their corresponding phosphates and their use as targeted cytotoxic agents AUCKLAND UNIVERVICES LIMITED (NZ) 2007-02-08 US disclosed
US-20070032455-A1 Novel nitrophenyl mustard and nitrophenylaziridine alcohols and their corresponding phosphates and their use as targeted cytotoxic agents AUCKLAND UNIVERVICES LIMITED (NZ) 2007-02-08 US disclosed
US-20070032455-A1 Novel nitrophenyl mustard and nitrophenylaziridine alcohols and their corresponding phosphates and their use as targeted cytotoxic agents AUCKLAND UNIVERVICES LIMITED (NZ) 2007-02-08 US disclosed
US-20050256191-A1 Nitroaniline-based alkylating agents and their use as prodrugs AUCKLAND UNISERVICES LIMITED (NZ) 2005-11-17 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-20050256191-A1 Nitroaniline-based alkylating agents and their use as prodrugs IDH3A, HIF1AN, IDH1 PRMT5 856/4885WDR77 1517/4885NSD2 1396/4885
US-20070032455-A1 Novel nitrophenyl mustard and nitrophenylaziridine alcohols and their corresponding phosphates and their use as targeted cytotoxic agents NAPRT, NTPCR, PNP PRMT5 2955/4885WDR77 2458/4885NSD2 3054/4885
US-20100010094-A1 Novel nitrophenyl mustard and nitrophenylaziridine alcohols and their corresponding phosphates and their use as targeted cytotoxic agents NAPRT, NTPCR, QDPR PRMT5 2709/4885WDR77 2564/4885NSD2 3053/4885

“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.