SCHEMBL13338129

SCHEMBL13338129

CS(=O)(=O)OCCN(CCCl)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1

nearest known ligand 0.52

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
CA2 P00918 6/20 0.52
CA1 P00915 5/20 0.52
CA12 O43570 2/20 0.52
CA9 Q16790 2/20 0.52
TYMS P04818 1/20 0.44
LMNA P02545 2/20 0.44
DHFR P00374 3/20 0.43
FOLH1 Q04609 2/20 0.42
EGFR P00533 1/20 0.42
ERBB2 P04626 1/20 0.42
TDP1 Q9NUW8 1/20 0.41
HSD17B10 Q99714 1/20 0.41

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
SCHEMBL887827 1.00 CA2 (0.52) CA2CA1CA12CA9TYMS
SCHEMBL14497757 1.00 CA2 (0.52) CA2CA1CA12CA9TYMS
SCHEMBL8726214 0.95 CA2 (0.56) CA2CA1CA12CA9TYMS
SCHEMBL6510354 0.92 CA2 (0.53) CA2CA1CA12CA9TYMS
SCHEMBL9014687 0.87 CA2 (0.56) CA2CA1CA12CA9LMNA
SCHEMBL1064767 0.87 CA2 (0.56) CA2CA1CA12CA9LMNA
SCHEMBL7902770 0.87 LMNA (0.43) CA2CA1CA12CA9TYMS
SCHEMBL2638442 0.85 TYMS (0.48) CA2CA1CA12CA9TYMS
SCHEMBL8723891 0.82 EGFR (0.41) CA2CA1LMNAEGFRERBB2
SCHEMBL4652733 0.81 CA2 (0.40) CA2CA1CA12CA9TYMS

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 1 patent. 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

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 CA2 154/4885CA1 815/4885CA12 496/4885

“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.