SCHEMBL2385254

SCHEMBL2385254

CS(=O)(=O)OC1CCC(C(=O)OCc2ccc([N+](=O)[O-])cc2)N(C(=O)O)C1

nearest known ligand 0.48

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 1/20 0.45
ALDH1A1 P00352 3/20 0.43
MAPT P10636 3/20 0.43
ATM Q13315 1/20 0.43
HPGD P15428 1/20 0.43
SMN1; SMN2 Q16637 2/20 0.37
KDM4E B2RXH2 1/20 0.37
MEN1 O00255 1/20 0.37
TP53 P04637 1/20 0.37
CYP3A4 P08684 1/20 0.37
ALOX15 P16050 1/20 0.37
KMT2A Q03164 1/20 0.37
HSD17B10 Q99714 1/20 0.37
POLB P06746 1/20 0.37

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
SCHEMBL2385246 1.00 TDP1 (0.45) TDP1ALDH1A1MAPTATMHPGD
SCHEMBL2385256 1.00 TDP1 (0.45) TDP1ALDH1A1MAPTATMHPGD
SCHEMBL2065142 0.84 TDP1 (0.50) TDP1ALDH1A1MAPTATMHPGD
SCHEMBL2065141 0.84 TDP1 (0.50) TDP1ALDH1A1MAPTATMHPGD
SCHEMBL2065139 0.84 TDP1 (0.50) TDP1ALDH1A1MAPTATMHPGD
SCHEMBL9195878 0.83 RAB9A (0.41) TDP1ALDH1A1MAPTATMHPGD
SCHEMBL27694972 0.80 ALDH1A1 (0.44) TDP1ALDH1A1MAPTATMHPGD
SCHEMBL2384773 0.79 TDP1 (0.46) TDP1ALDH1A1MAPTATMHPGD
SCHEMBL2384780 0.79 TDP1 (0.46) TDP1ALDH1A1MAPTATMHPGD
SCHEMBL2384784 0.79 TDP1 (0.46) TDP1ALDH1A1MAPTATMHPGD

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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8178554-B2 Heterocyclic compounds, their preparation and their use as medicaments, in particular as anti-bacterial agents ALLERGAN PHARMACEUTICALS INTERNATIONAL LIMITED (IE) 2012-05-15 US disclosed
US-20110213147-A1 New heterocyclic compounds, their preparation and their use as medicaments, in particular as anti-bacterial agents AVENTIS PHARMA S.A. 2011-09-01 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-20110213147-A1 New heterocyclic compounds, their preparation and their use as medicaments, in particular as anti-bacterial agents NISCH, DDC, SDHA TDP1 2979/4885ALDH1A1 2392/4885MAPT 3574/4885

“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.