SCHEMBL3583472

SCHEMBL3583472

O=C(NCCO)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCCl)CCCl

nearest known ligand 0.44

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 4/20 0.44
HPGD P15428 2/20 0.44
MEN1 O00255 2/20 0.44
NPSR1 Q6W5P4 1/20 0.44
LMNA P02545 4/20 0.38
HTT P42858 1/20 0.37
MAPT P10636 3/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
ALDH1A1 P00352 4/20 0.37
CYP3A4 P08684 1/20 0.37
CYP2D6 P10635 1/20 0.37
CYP2C9 P11712 1/20 0.37
CYP2C19 P33261 1/20 0.37
TSHR P16473 1/20 0.36
TDP1 Q9NUW8 1/20 0.36
NPC1 O15118 1/20 0.36
RAB9A P51151 1/20 0.36
HKDC1 Q2TB90 1/20 0.36

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
SCHEMBL3576339 0.93 KMT2A (0.43) KMT2AHPGDMEN1NPSR1LMNA
SCHEMBL3580003 0.92 KMT2A (0.42) KMT2AHPGDMEN1NPSR1LMNA
SCHEMBL3579178 0.91 KMT2A (0.41) KMT2AHPGDMEN1NPSR1LMNA
SCHEMBL3582294 0.91 KMT2A (0.41) KMT2AHPGDMEN1NPSR1LMNA
SCHEMBL8636262 0.90 KMT2A (0.46) KMT2AHPGDMEN1NPSR1LMNA
SCHEMBL3421005 0.88 KMT2A (0.38) KMT2AHPGDMEN1NPSR1LMNA
SCHEMBL3586270 0.88 KMT2A (0.44) KMT2AHPGDMEN1NPSR1LMNA
SCHEMBL366190 0.88 KMT2A (0.44) KMT2AHPGDMEN1NPSR1LMNA
SCHEMBL13338211 0.86 KMT2A (0.43) KMT2AHPGDMEN1NPSR1LMNA
SCHEMBL14278716 0.86 KMT2A (0.43) KMT2AHPGDMEN1NPSR1LMNA

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-20100121091-A1 Processes of preparing asymmetric dinitrobenzamide mustard compounds, intermediate compounds useful therein and products obtained therefrom AUCKLAND UNISERVICES LIMITED (NZ) 2010-05-13 US disclosed
US-20100121091-A1 Processes of preparing asymmetric dinitrobenzamide mustard compounds, intermediate compounds useful therein and products obtained therefrom AUCKLAND UNISERVICES LIMITED (NZ) 2010-05-13 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
WO-2008030112-A1 PROCESSES OF PREPARING ASYMMETRIC DINITROBENZAMIDE MUSTARD COMPOUNDS, INTERMEDIATE COMPOUNDS USEFUL THEREIN AND PRODUCTS OBTAINED THEREFROM AUCKLAND UNISERVICES LIMITED (NZ) 2008-03-13 WO 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

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-20100121091-A1 Processes of preparing asymmetric dinitrobenzamide mustard compounds, intermediate compounds useful therein and products obtained therefrom HRH2, HRH4, H1-2 KMT2A 75/4885HPGD 1510/4885MEN1 2521/4885
US-20070032455-A1 Novel nitrophenyl mustard and nitrophenylaziridine alcohols and their corresponding phosphates and their use as targeted cytotoxic agents NAPRT, NTPCR, PNP KMT2A 1372/4885HPGD 109/4885MEN1 3896/4885
US-20100010094-A1 Novel nitrophenyl mustard and nitrophenylaziridine alcohols and their corresponding phosphates and their use as targeted cytotoxic agents NAPRT, NTPCR, QDPR KMT2A 1079/4885HPGD 111/4885MEN1 3811/4885

“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.