SCHEMBL3581644

SCHEMBL3581644

O=C(NCCCCCO)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCBr)CCBr

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 3/20 0.41
MEN1 O00255 2/20 0.41
HPGD P15428 1/20 0.41
NPSR1 Q6W5P4 1/20 0.41
SMN1; SMN2 Q16637 1/20 0.39
PRMT5 O14744 1/20 0.37
WDR77 Q9BQA1 1/20 0.37
PKM P14618 1/20 0.37
MAPT P10636 1/20 0.37
TMEM97 Q5BJF2 1/20 0.36
SIGMAR1 Q99720 1/20 0.36
LMNA P02545 3/20 0.36
HDAC3 O15379 1/20 0.35
HDAC4 P56524 1/20 0.35
HDAC1 Q13547 1/20 0.35
HDAC7 Q8WUI4 1/20 0.35
HDAC2 Q92769 1/20 0.35
HDAC10 Q969S8 1/20 0.35
HDAC11 Q96DB2 1/20 0.35
HDAC8 Q9BY41 1/20 0.35

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
SCHEMBL2364444 1.00 KMT2A (0.41) KMT2AMEN1HPGDNPSR1SMN1; SMN2
SCHEMBL2354639 0.99 KMT2A (0.42) KMT2AMEN1HPGDNPSR1SMN1; SMN2
SCHEMBL3568621 0.96 KMT2A (0.43) KMT2AMEN1HPGDNPSR1SMN1; SMN2
SCHEMBL366190 0.91 KMT2A (0.44) KMT2AMEN1HPGDNPSR1SMN1; SMN2
SCHEMBL3579178 0.89 KMT2A (0.41) KMT2AMEN1HPGDNPSR1SMN1; SMN2
SCHEMBL3582294 0.89 KMT2A (0.41) KMT2AMEN1HPGDNPSR1SMN1; SMN2
SCHEMBL3692466 0.89 MEN1 (0.36) KMT2AMEN1HPGDNPSR1SMN1; SMN2
SCHEMBL13338211 0.89 KMT2A (0.43) KMT2AMEN1HPGDNPSR1SMN1; SMN2
SCHEMBL3580003 0.88 KMT2A (0.42) KMT2AMEN1HPGDNPSR1SMN1; SMN2
SCHEMBL7917993 0.88 HDAC1 (0.52) KMT2AMEN1HPGDNPSR1HDAC3

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 5 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-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-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 (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-20070032455-A1 Novel nitrophenyl mustard and nitrophenylaziridine alcohols and their corresponding phosphates and their use as targeted cytotoxic agents NAPRT, NTPCR, PNP KMT2A 1372/4885MEN1 3896/4885HPGD 109/4885
US-20100010094-A1 Novel nitrophenyl mustard and nitrophenylaziridine alcohols and their corresponding phosphates and their use as targeted cytotoxic agents NAPRT, NTPCR, QDPR KMT2A 1079/4885MEN1 3811/4885HPGD 111/4885

“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.