Sugi Predict

Sugi Predict / Compounds / SCHEMBL3421607

SCHEMBL3421607

SCHEMBL3421607

NC(=O)c1cc(N(CCO)CCCl)c([N+](=O)[O-])cc1[N+](=O)[O-]

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 5/20 0.46
▸ KDM4E B2RXH2 1/20 0.46
▸ MAPT P10636 3/20 0.43
▸ CYP3A4 P08684 1/20 0.43
▸ BLM P54132 1/20 0.43
▸ PMP22 Q01453 1/20 0.43
▸ POLB P06746 1/20 0.40
▸ SMN1; SMN2 Q16637 2/20 0.38
▸ HCAR3 P49019 2/20 0.37
▸ NSD2 O96028 1/20 0.37
▸ NCOA1 Q15788 1/20 0.37
▸ NCOA3 Q9Y6Q9 1/20 0.37
▸ LMNA P02545 1/20 0.37
▸ TSHR P16473 1/20 0.36
▸ TDP1 Q9NUW8 1/20 0.36
▸ VCAM1 P19320 1/20 0.34
▸ KMT2A Q03164 1/20 0.34
▸ CDK5 Q00535 1/20 0.33
▸ CDK5R1 Q15078 1/20 0.33
▸ ALDH3A1 P30838 1/20 0.33

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
SCHEMBL29411996 0.95 MAPT (0.47) ALDH1A1KDM4EMAPTCYP3A4BLM
SCHEMBL2364159 0.95 MAPT (0.47) ALDH1A1KDM4EMAPTCYP3A4BLM
SCHEMBL2970718 0.89 MAPT (0.45) ALDH1A1KDM4EMAPTCYP3A4BLM
SCHEMBL3421496 0.87 MAPT (0.46) ALDH1A1KDM4EMAPTCYP3A4BLM
SCHEMBL3424399 0.87 ALDH1A1 (0.46) ALDH1A1KDM4EMAPTCYP3A4BLM
SCHEMBL17191293 0.86 MAPT (0.41) ALDH1A1KDM4EMAPTCYP3A4BLM
SCHEMBL8641417 0.83 ALDH1A1 (0.39) ALDH1A1KDM4EMAPTCYP3A4BLM
SCHEMBL3582922 0.82 HCAR3 (0.47) ALDH1A1KDM4EMAPTPOLBHCAR3
SCHEMBL2970711 0.82 MAPT (0.37) ALDH1A1KDM4EMAPTCYP3A4BLM
SCHEMBL8636703 0.81 MAPT (0.50) ALDH1A1KDM4EMAPTCYP3A4BLM

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
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
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
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 343/4885KDM4E 1315/4885MAPT 4882/4885

“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.