Sugi Predict

Sugi Predict / Compounds / SCHEMBL3563247

SCHEMBL3563247

SCHEMBL3563247

COc1ccc(C=CC(=O)N2CC(CCl)c3c2cc([N+](=O)[O-])c2cc(S(=O)(=O)NCCO)ccc32)cc1

nearest known ligand 0.38

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ BACE1 P56817 1/20 0.37
▸ MAPT P10636 6/20 0.37
▸ BCL2 P10415 1/20 0.36
▸ BCL2L1 Q07817 1/20 0.36
▸ MCL1 Q07820 1/20 0.36
▸ L3MBTL1 Q9Y468 3/20 0.35
▸ TDP1 Q9NUW8 3/20 0.35
▸ ALDH1A1 P00352 2/20 0.35
▸ LMNA P02545 1/20 0.35
▸ TP53 P04637 1/20 0.35
▸ MAPK1 P28482 1/20 0.35
▸ SMN1; SMN2 Q16637 1/20 0.35
▸ MEN1 O00255 2/20 0.34
▸ KMT2A Q03164 2/20 0.34
▸ CYP2C19 P33261 1/20 0.34
▸ FBP1 P09467 1/20 0.34
▸ USP2 O75604 1/20 0.34
▸ GPR183 P32249 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
SCHEMBL3563244 1.00 BACE1 (0.37) BACE1MAPTBCL2BCL2L1MCL1
SCHEMBL13853316 0.94 MAPK1 (0.34) BACE1MAPTL3MBTL1TDP1ALDH1A1
SCHEMBL13853314 0.87 LMNA (0.45) MAPTALDH1A1LMNAMAPK1SMN1; SMN2
SCHEMBL3559792 0.86 MAPT (0.38) BACE1MAPTBCL2BCL2L1MCL1
SCHEMBL3559795 0.86 MAPT (0.38) BACE1MAPTBCL2BCL2L1MCL1
SCHEMBL13853315 0.82 MEN1 (0.42) MAPTALDH1A1LMNAMAPK1SMN1; SMN2
SCHEMBL13853317 0.81 BCL2 (0.33) BCL2BCL2L1MCL1MAPK1CYP2C19
SCHEMBL3564263 0.80 BACE1 (0.45) BACE1MAPTL3MBTL1ALDH1A1LMNA
SCHEMBL3564259 0.80 BACE1 (0.45) BACE1MAPTL3MBTL1ALDH1A1LMNA
SCHEMBL13853319 0.78 BCL2 (0.32) BCL2BCL2L1MCL1

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-7718688-B2 Nitrobenzindoles and their use in cancer therapy AUCKLAND UNISERVICES LIMITED (NZ) 2010-05-18 — — US claimed
US-20080119442-A1 as hypoxia-selective drugs and radiosensitizers for cancer therapy; nitroreductase inhibitor; 1-(Chloromethyl)-5,6-dinitro-3-(5,6,7-trimethoxyindol-2-carbonyl)-1,2-dihydro-3H-benzo[e]indole; halogenation of naphthalene derivative followed by hydration and cyclization AUCKLAND UNISERVICES LIMITED (NZ) 2008-05-22 — — US claimed
US-7718688-B2 Nitrobenzindoles and their use in cancer therapy AUCKLAND UNISERVICES LIMITED (NZ) 2010-05-18 — — US disclosed
US-20080119442-A1 as hypoxia-selective drugs and radiosensitizers for cancer therapy; nitroreductase inhibitor; 1-(Chloromethyl)-5,6-dinitro-3-(5,6,7-trimethoxyindol-2-carbonyl)-1,2-dihydro-3H-benzo[e]indole; halogenation of naphthalene derivative followed by hydration and cyclization AUCKLAND UNISERVICES LIMITED (NZ) 2008-05-22 — — US 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-20080119442-A1 as hypoxia-selective drugs and radiosensitizers for cancer therapy; nitroreductase inhibitor; 1-(Chloromethyl)-5,6-dinitro-3-(5,6,7-trimethoxyindol-2-carbonyl)-1,2-dihydro-3H-benzo[e]indole; halogenation of naphthalene derivative followed by hydration and cyclization HIF1AN, HYOU1, HIF1A BACE1 3611/4885MAPT 4792/4885BCL2 588/4885

“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.