SCHEMBL8637449

SCHEMBL8637449

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

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.55
LMNA P02545 2/20 0.55
KMT2A Q03164 4/20 0.50
NPSR1 Q6W5P4 2/20 0.50
MEN1 O00255 2/20 0.50
HPGD P15428 2/20 0.50
SMN1; SMN2 Q16637 3/20 0.43
MAPT P10636 3/20 0.43
HTT P42858 2/20 0.43
MITF O75030 2/20 0.43
CCR6 P51684 1/20 0.43
CYP3A4 P08684 2/20 0.41
HKDC1 Q2TB90 1/20 0.40
PMP22 Q01453 2/20 0.39
BLM P54132 1/20 0.39
GPR35 Q9HC97 3/20 0.38
TDP1 Q9NUW8 2/20 0.37
PLG P00747 1/20 0.37
KDM4E B2RXH2 1/20 0.36
TTR P02766 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
SCHEMBL3421894 0.95 ALDH1A1 (0.50) ALDH1A1LMNAKMT2ANPSR1MEN1
SCHEMBL2970113 0.88 ALDH1A1 (0.56) ALDH1A1LMNAKMT2ANPSR1MEN1
SCHEMBL3691375 0.88 KMT2A (0.51) ALDH1A1LMNAKMT2ANPSR1MEN1
SCHEMBL3696029 0.88 KMT2A (0.51) ALDH1A1LMNAKMT2ANPSR1MEN1
SCHEMBL2970252 0.87 ALDH1A1 (0.43) ALDH1A1LMNAKMT2ANPSR1MEN1
SCHEMBL6225860 0.86 ALDH1A1 (0.55) ALDH1A1LMNAKMT2ANPSR1MEN1
SCHEMBL3983582 0.83 ALDH1A1 (0.49) ALDH1A1LMNAKMT2ANPSR1MEN1
SCHEMBL3421733 0.82 ALDH1A1 (0.50) ALDH1A1LMNAKMT2ANPSR1MEN1
SCHEMBL3420532 0.82 ALDH1A1 (0.50) ALDH1A1LMNAKMT2ANPSR1MEN1
SCHEMBL3692474 0.82 KMT2A (0.55) ALDH1A1LMNAKMT2ANPSR1MEN1

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-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-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-5750782-A ANTICARCINOGENIC AGENTS, ANTIHYPOXIC AGENTS, PRODRUGS CANCER RESEARCH CAMPAIGN TECHNOLOGY LIMITED (GB) 1998-05-12 US disclosed
EP-0616609-B1 NITROANILINE DERIVATIVES AND THEIR USE AS ANTITUMOR AGENTS CANCER RES CAMPAIGN TECH (GB) 1997-06-18 EP disclosed
US-5571845-A Nitroaniline derivatives and their use as anti-tumour agents CANCER RESEARCH CAMPAIGN TECHNOLOGY LIMITED (GB) 1996-11-05 US disclosed
EP-0616609-A1 NITROANILINE DERIVATIVES AND THEIR USE AS ANTITUMOR AGENTS. CANCER RES CAMPAIGN TECH (GB) 1994-09-28 EP disclosed
WO-1993011099-A1 NITROANILINE DERIVATIVES AND THEIR USE AS ANTITUMOR AGENTS CANCER RESEARCH CAMPAIGN TECHNOLOGY LIMITED (GB) 1993-06-10 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 ALDH1A1 184/4885LMNA 3817/4885KMT2A 1372/4885
US-20100010094-A1 Novel nitrophenyl mustard and nitrophenylaziridine alcohols and their corresponding phosphates and their use as targeted cytotoxic agents NAPRT, NTPCR, QDPR ALDH1A1 164/4885LMNA 3848/4885KMT2A 1079/4885

“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.