SCHEMBL3570941

SCHEMBL3570941

O=C(NCCCCCCO)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 3/20 0.46
RAB9A P51151 3/20 0.44
NPC1 O15118 2/20 0.44
SMN1; SMN2 Q16637 2/20 0.43
MEN1 O00255 4/20 0.43
KMT2A Q03164 4/20 0.43
LMNA P02545 4/20 0.43
ALDH1A1 P00352 4/20 0.43
HPGD P15428 1/20 0.43
HTT P42858 1/20 0.43
MCL1 Q07820 1/20 0.43
NPSR1 Q6W5P4 1/20 0.43
PKM P14618 1/20 0.42
CDK1 P06493 1/20 0.41
HDAC3 O15379 1/20 0.40
HDAC4 P56524 1/20 0.40
HDAC1 Q13547 1/20 0.40
HDAC7 Q8WUI4 1/20 0.40
HDAC2 Q92769 1/20 0.40
HDAC10 Q969S8 1/20 0.40

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
SCHEMBL3571303 1.00 MAPT (0.46) MAPTRAB9ANPC1SMN1; SMN2MEN1
SCHEMBL3584738 0.99 MAPT (0.47) MAPTRAB9ANPC1SMN1; SMN2MEN1
SCHEMBL3585562 0.95 MAPT (0.48) MAPTRAB9ANPC1SMN1; SMN2MEN1
SCHEMBL2966985 0.90 KMT2A (0.46) MAPTRAB9ANPC1SMN1; SMN2MEN1
SCHEMBL9334987 0.85 MAPT (0.45) MAPTRAB9ANPC1SMN1; SMN2MEN1
SCHEMBL13338187 0.83 KMT2A (0.47) MAPTRAB9ANPC1MEN1KMT2A
SCHEMBL3578232 0.81 SMN1; SMN2 (0.47) MAPTRAB9ANPC1SMN1; SMN2MEN1
SCHEMBL3579178 0.81 KMT2A (0.41) MAPTRAB9ANPC1SMN1; SMN2MEN1
SCHEMBL3582294 0.81 KMT2A (0.41) MAPTRAB9ANPC1SMN1; SMN2MEN1
SCHEMBL3580003 0.79 KMT2A (0.42) MAPTRAB9ANPC1SMN1; SMN2MEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-1902159-B Novel nitrophenyl mustard and nitrophenylaziridine alcohols and their corresponding phosphates and their use as targeted cytotoxic agents AUCKLAND UNISERVICES LTD 2010-06-09 CN 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-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
CN-1902159-A Novel nitrophenyl mustard and nitrophenylaziridine alcohols and their corresponding phosphates and their use as targeted cytotoxic agents AUCKLAND UNISERVICES LTD (NZ) 2007-01-24 CN disclosed
EP-1680394-A4 NOVEL NITROPHENYL MUSTARD AND NITROPHENYLAZIRIDINE ALCOHOLS AND THEIR CORRESPONDING PHOSPHATES AND THEIR USE AS TARGETED CYTOTOXIC AGENTS AUCKLAND UNISERVICES LTD (NZ) 2006-10-11 EP disclosed
EP-1680394-A1 NOVEL NITROPHENYL MUSTARD AND NITROPHENYLAZIRIDINE ALCOHOLS AND THEIR CORRESPONDING PHOSPHATES AND THEIR USE AS TARGETED CYTOTOXIC AGENTS Auckland Uniservices Limited (NZ) 2006-07-19 EP disclosed
WO-2005042471-A1 NOVEL NITROPHENYL MUSTARD AND NITROPHENYLAZIRIDINE ALCOHOLS AND THEIR CORRESPONDING PHOSPHATES AND THEIR USE AS TARGETED CYTOTOXIC AGENTS AUCKLAND UNISERVICES LIMITED (NZ) 2005-05-12 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-20070032455-A1 Novel nitrophenyl mustard and nitrophenylaziridine alcohols and their corresponding phosphates and their use as targeted cytotoxic agents NAPRT, NTPCR, PNP MAPT 4066/4885RAB9A 2886/4885NPC1 1359/4885
US-20100010094-A1 Novel nitrophenyl mustard and nitrophenylaziridine alcohols and their corresponding phosphates and their use as targeted cytotoxic agents NAPRT, NTPCR, QDPR MAPT 3856/4885RAB9A 2681/4885NPC1 1461/4885

“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.