Sugi Predict

Sugi Predict / Compounds / SCHEMBL3421733

SCHEMBL3421733

SCHEMBL3421733

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

nearest known ligand 0.50

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 9/20 0.50
▸ LMNA P02545 2/20 0.50
▸ KMT2A Q03164 3/20 0.46
▸ NPSR1 Q6W5P4 2/20 0.46
▸ MEN1 O00255 1/20 0.46
▸ HPGD P15428 1/20 0.46
▸ SMN1; SMN2 Q16637 4/20 0.40
▸ HTT P42858 2/20 0.40
▸ MAPT P10636 2/20 0.40
▸ MITF O75030 1/20 0.40
▸ CCR6 P51684 1/20 0.40
▸ CYP3A4 P08684 3/20 0.39
▸ BLM P54132 1/20 0.39
▸ PMP22 Q01453 1/20 0.39
▸ KDM4E B2RXH2 1/20 0.38
▸ HKDC1 Q2TB90 1/20 0.37
▸ TSHR P16473 1/20 0.35
▸ TDP1 Q9NUW8 1/20 0.35
▸ GPR35 Q9HC97 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
SCHEMBL2970113 0.94 ALDH1A1 (0.56) ALDH1A1LMNAKMT2ANPSR1MEN1
SCHEMBL3420532 0.88 ALDH1A1 (0.50) ALDH1A1LMNAKMT2ANPSR1MEN1
SCHEMBL3421894 0.88 ALDH1A1 (0.50) ALDH1A1LMNAKMT2ANPSR1MEN1
SCHEMBL367250 0.85 KMT2A (0.55) ALDH1A1LMNAKMT2ANPSR1MEN1
SCHEMBL13338211 0.84 KMT2A (0.43) ALDH1A1LMNAKMT2ANPSR1MEN1
SCHEMBL2962259 0.82 ALDH1A1 (0.43) ALDH1A1LMNAKMT2ANPSR1MEN1
SCHEMBL6225860 0.82 ALDH1A1 (0.55) ALDH1A1LMNAKMT2ANPSR1MEN1
SCHEMBL8637449 0.82 ALDH1A1 (0.55) ALDH1A1LMNAKMT2ANPSR1MEN1
SCHEMBL12102446 0.82 KMT2A (0.44) ALDH1A1LMNAKMT2ANPSR1MEN1
SCHEMBL366281 0.81 KMT2A (0.51) 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 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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
EP-2059499-A1 PROCESSES OF PREPARING ASYMMETRIC DINITROBENZAMIDE MUSTARD COMPOUNDS, INTERMEDIATE COMPOUNDS USEFUL THEREIN AND PRODUCTS OBTAINED THEREFROM Auckland Uniservices Limited (NZ) 2009-05-20 — — EP 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
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

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-20100121091-A1 Processes of preparing asymmetric dinitrobenzamide mustard compounds, intermediate compounds useful therein and products obtained therefrom HRH2, HRH4, H1-2 ALDH1A1 343/4885LMNA 3821/4885KMT2A 75/4885

“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.