SCHEMBL21982700

SCHEMBL21982700

O=C(O)CC[C@H](NC(=O)N[C@@H](CCCN[C@@H](Cc1ccccc1)C(=O)NCCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)O)C(=O)O

nearest known ligand 0.47

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ ALB P02768 2/20 0.47
▸ CA9 Q16790 11/20 0.47
▸ CA1 P00915 10/20 0.47
▸ CA2 P00918 10/20 0.47
▸ CA12 O43570 6/20 0.47
▸ CA14 Q9ULX7 2/20 0.47
▸ CA7 P43166 2/20 0.47
▸ FOLH1 Q04609 2/20 0.46
▸ ELF3 P78545 1/20 0.44
▸ MED23 Q9ULK4 1/20 0.44
▸ FKBP1A P62942 1/20 0.44
▸ HTRA2 O43464 1/20 0.43
▸ HTRA1 Q92743 1/20 0.43
▸ HTR3A P46098 1/20 0.43

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
SCHEMBL13062142 0.95 CA9 (0.49) ALBCA9CA1CA2CA12
SCHEMBL23716495 0.95 CA9 (0.49) ALBCA9CA1CA2CA12
SCHEMBL21335460 0.95 CA9 (0.49) ALBCA9CA1CA2CA12
SCHEMBL14306441 0.93 CA9 (0.50) ALBCA9CA1CA2CA12
SCHEMBL22639566 0.93 CA9 (0.49) ALBCA9CA1CA2CA12
SCHEMBL13062140 0.92 CA9 (0.52) ALBCA9CA1CA2CA12
SCHEMBL13946827 0.92 FOLH1 (0.47) ALBCA9CA1CA2CA12
SCHEMBL20078569 0.90 CA9 (0.51) ALBCA9CA1CA2CA12
SCHEMBL19354955 0.90 CA9 (0.52) ALBCA9CA1CA2CA12
SCHEMBL23118947 0.90 CA9 (0.49) ALBCA9CA1CA2CA12

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-10646581-B2 PSMA binding ligand-linker conjugates and methods for using PURDUE RESEARCH FOUNDATION (US) 2020-05-12 — — 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-10646581-B2 PSMA binding ligand-linker conjugates and methods for using FOLH1, KLK3, PSMA1 ALB 194/4885CA9 121/4885CA1 431/4885

“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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