SCHEMBL21959068

SCHEMBL21959068

CC(C)[C@@H]1NC(=O)C([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3ccc(cc3)-c3nc(nc(n3)-c3ccc(cc3)CSC[C@@H](C(=O)N[C@@H](C)C(=O)O)NC1=O)-c1ccc(cc1)CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N2

nearest known ligand 0.68

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
KLKB1 P03952 9/20 0.68
EPHA2 P29317 3/20 0.63
ACE2 Q9BYF1 6/20 0.62
CTSG P08311 1/20 0.58
F10 P00742 1/20 0.54
F11 P03951 1/20 0.54
KLK1 P06870 1/20 0.54
KLK2 P20151 1/20 0.54
KLK14 Q9P0G3 1/20 0.54
KLK13 Q9UKR3 1/20 0.54
KLK5 Q9Y337 1/20 0.54
ST14 Q9Y5Y6 1/20 0.54
PLAU P00749 1/20 0.54

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
SCHEMBL26935074 0.72 KLK5 (0.56) KLKB1F11KLK5
SCHEMBL24218646 0.69 ITGB3 (0.58) KLKB1F10F11KLK1KLK2
SCHEMBL26935045 0.69 KRAS (0.58) KLKB1EPHA2KLK5
SCHEMBL24725084 0.69 ELANE (0.57) KLKB1ACE2PLAU
SCHEMBL24218675 0.68 KLKB1 (0.59) KLKB1CTSGPLAU
SCHEMBL24691536 0.68 KLK5 (0.72) KLKB1F11KLK5
SCHEMBL26935056 0.68 ITGB3 (0.61) KLKB1KLK5
SCHEMBL24218595 0.68 KLKB1 (0.59) KLKB1CTSGPLAU
SCHEMBL24218598 0.68 KLKB1 (0.59) KLKB1CTSGPLAU
Cyclonellin SCHEMBL31094306 0.68 SLC6A3 (0.53) KLKB1KLK5

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-10919937-B2 Bicyclic peptide ligands and uses thereof BICYCLETX LIMITED (GB) 2021-02-16 US disclosed
US-20200131228-A1 BICYCLIC PEPTIDE LIGANDS AND USES THEREOF BICYCLETX LIMITED (GB) 2020-04-30 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-20200131228-A1 BICYCLIC PEPTIDE LIGANDS AND USES THEREOF VIP, NGLY1, BID KLKB1 322/4885EPHA2 364/4885ACE2 960/4885
US-10919937-B2 Bicyclic peptide ligands and uses thereof VIP, NGLY1, BID KLKB1 322/4885EPHA2 364/4885ACE2 960/4885

“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.