SCHEMBL2969403

SCHEMBL2969403

CS(=O)(=O)OCCN(CCBr)c1cc(C(=O)NCC(O)CO)c([N+](=O)[O-])cc1[N+](=O)[O-]

nearest known ligand 0.38

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
POLB P06746 1/20 0.38
ALDH1A1 P00352 2/20 0.35
SMN1; SMN2 Q16637 1/20 0.35
NPC1 O15118 1/20 0.33
CYP3A4 P08684 1/20 0.33
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
SCHEMBL2962264 0.95 POLB (0.41) POLBALDH1A1SMN1; SMN2NPC1CYP3A4
SCHEMBL2966239 0.89 POLB (0.41) POLBALDH1A1SMN1; SMN2NPC1CYP3A4
SCHEMBL365998 0.87 NPC1 (0.37) POLBALDH1A1SMN1; SMN2NPC1CYP3A4
SCHEMBL2974875 0.86 PRMT5 (0.37) POLBALDH1A1SMN1; SMN2NPC1CYP3A4
SCHEMBL2962093 0.84 KMT2A (0.36) POLBALDH1A1SMN1; SMN2HTT
SCHEMBL2973565 0.83 ALDH1A1 (0.32) ALDH1A1SMN1; SMN2
SCHEMBL2977036 0.82 NPC1 (0.40) POLBALDH1A1SMN1; SMN2NPC1CYP3A4
SCHEMBL2966410 0.81 MAPT (0.39) ALDH1A1SMN1; SMN2CYP3A4KDM4EHTT
SCHEMBL2974142 0.81 NPC1 (0.39) POLBALDH1A1SMN1; SMN2NPC1CYP3A4
SCHEMBL2976551 0.79 KMT2A (0.39) POLBALDH1A1SMN1; SMN2NPC1CYP3A4

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
EP-1558568-A4 NITROANILINE-BASED ALKYLATING AGENTS AND THEIR USE AS PRODRUGS AUCKLAND UNISERVICES LTD (NZ) 2006-10-18 EP claimed
JP-2006502214-A 2006-01-19 JP claimed
US-20050256191-A1 Nitroaniline-based alkylating agents and their use as prodrugs AUCKLAND UNISERVICES LIMITED (NZ) 2005-11-17 US claimed
EP-1558568-A1 NITROANILINE-BASED ALKYLATING AGENTS AND THEIR USE AS PRODRUGS Auckland Uniservices Limited (NZ) 2005-08-03 EP claimed
WO-2004033415-A1 NITROANILINE-BASED ALKYLATING AGENTS AND THEIR USE AS PRODRUGS AUCKLAND UNISERVICES LIMITED (NZ) 2004-04-22 WO claimed
US-7776924-B2 Nitroaniline-based alkylating agents and their use as prodrugs AUCKLAND UNISERVICES LIMITED (NZ) 2010-08-17 US disclosed
EP-1558568-A4 NITROANILINE-BASED ALKYLATING AGENTS AND THEIR USE AS PRODRUGS AUCKLAND UNISERVICES LTD (NZ) 2006-10-18 EP disclosed
US-20050256191-A1 Nitroaniline-based alkylating agents and their use as prodrugs AUCKLAND UNISERVICES LIMITED (NZ) 2005-11-17 US disclosed
EP-1558568-A1 NITROANILINE-BASED ALKYLATING AGENTS AND THEIR USE AS PRODRUGS Auckland Uniservices Limited (NZ) 2005-08-03 EP disclosed
WO-2004033415-A1 NITROANILINE-BASED ALKYLATING AGENTS AND THEIR USE AS PRODRUGS AUCKLAND UNISERVICES LIMITED (NZ) 2004-04-22 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 (1 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 POLB 1427/4885ALDH1A1 325/4885SMN1; SMN2 2843/4885

“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.