SCHEMBL18476511

SCHEMBL18476511

N=C(N)NCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCCn1cc(CCCC(=O)Nc2nnc(S(N)(=O)=O)s2)nn1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CO)CS

nearest known ligand 0.43

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ CA9 Q16790 8/20 0.43
▸ ALB P02768 1/20 0.43
▸ CA1 P00915 11/20 0.42
▸ CA2 P00918 11/20 0.42
▸ CA12 O43570 6/20 0.42
▸ CA3 P07451 6/20 0.42
▸ CA4 P22748 6/20 0.42
▸ CA6 P23280 6/20 0.42
▸ CA5A P35218 6/20 0.42
▸ CA7 P43166 6/20 0.42
▸ CA13 Q8N1Q1 6/20 0.42
▸ CA14 Q9ULX7 6/20 0.42
▸ CA5B Q9Y2D0 6/20 0.42
▸ MC4R P32245 2/20 0.38
▸ FOLH1 Q04609 4/20 0.37
▸ CCKBR P32239 1/20 0.37
▸ CD47 Q08722 1/20 0.34

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
SCHEMBL18476514 0.94 CA9 (0.42) CA9ALBCA1CA2CA12
SCHEMBL18475597 0.89 FOLH1 (0.45) MC4RFOLH1CCKBRCD47
SCHEMBL16983571 0.87 CA9 (0.53) CA9ALBCA1CA2CA12
SCHEMBL18475601 0.83 CA9 (0.49) CA9ALBCA1CA2CA12
SCHEMBL18475599 0.82 FOLH1 (0.43) MC4RFOLH1CCKBRCD47
SCHEMBL16983568 0.81 CA2 (0.52) CA9ALBCA1CA2CA12
SCHEMBL19153307 0.80 CA9 (0.47) CA9ALBCA1CA2CA12
SCHEMBL26258159 0.78 CA9 (0.47) CA9ALBCA1CA2CA12
SCHEMBL26258181 0.77 CA9 (0.47) CA9ALBCA1CA2CA12
SCHEMBL16983601 0.75 FOLH1 (0.57) FOLH1CCKBR

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-20170224831-A1 Small Molecule Drug Conjugates ETH ZURICH (CH) 2017-08-10 — — US disclosed
US-20170035892-A1 Small Molecule Drug Conjugates ETH ZURICH (CH) 2017-02-09 — — 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 (2 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-20170035892-A1 Small Molecule Drug Conjugates CA9, CA11, CA4 CA9 1/4885ALB 2848/4885CA1 6/4885
US-20170224831-A1 Small Molecule Drug Conjugates CA9, CA12, CA2 CA9 1/4885ALB 2274/4885CA1 10/4885

“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.

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