SCHEMBL25455264

SCHEMBL25455264

CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(cc(c3)OCCCCCCO/N=C/C(=O)N[C@@H](C)C(=O)N2)CSC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O

nearest known ligand 0.52

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
KLKB1 P03952 11/20 0.52
KLHL20 Q9Y2M5 1/20 0.49
SLC6A3 Q01959 1/20 0.48
PLAU P00749 1/20 0.48
KEAP1 Q14145 1/20 0.48
CTSG P08311 1/20 0.47
FLT1 P17948 1/20 0.46
ITGB3 P05106 1/20 0.46
ITGB1 P05556 1/20 0.46
ITGAV P06756 1/20 0.46
ITGA5 P08648 1/20 0.46
ITGB5 P18084 1/20 0.46
KLK5 Q9Y337 1/20 0.45
TCF4 P15884 1/20 0.45
CTNNB1 P35222 1/20 0.45

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
SCHEMBL25455401 1.00 KLKB1 (0.52) KLKB1KLHL20SLC6A3PLAUKEAP1
SCHEMBL25455193 0.94 ITGB3 (0.52) KLKB1KLHL20PLAUKEAP1CTSG
SCHEMBL25455286 0.94 KLKB1 (0.52) KLKB1KLHL20SLC6A3PLAUCTSG
SCHEMBL25455205 0.94 ITGB3 (0.52) KLKB1KLHL20PLAUITGB3ITGB1
SCHEMBL25455512 0.94 KLKB1 (0.50) KLKB1SLC6A3PLAUITGB3ITGB1
SCHEMBL25455514 0.94 KLKB1 (0.50) KLKB1SLC6A3PLAUITGB3ITGB1
SCHEMBL25455250 0.93 KLKB1 (0.61) KLKB1PLAUCTSGITGB3ITGB1
SCHEMBL25459266 0.93 KLKB1 (0.46) KLKB1KLHL20SLC6A3PLAUKEAP1
SCHEMBL25455550 0.93 KLKB1 (0.46) KLKB1KLHL20SLC6A3PLAUKEAP1
SCHEMBL25455166 0.91 KLKB1 (0.51) KLKB1KLHL20CTSGFLT1ITGB3

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-20230145835-A1 Modulators of Alpha-4-beta-7 Integrin and MAdCAM QUANTUM INTELLIGENCE CORP. (KR) 2023-05-11 US disclosed
US-20230145835-A1 Modulators of Alpha-4-beta-7 Integrin and MAdCAM QUANTUM INTELLIGENCE CORP. (KR) 2023-05-11 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-20230145835-A1 Modulators of Alpha-4-beta-7 Integrin and MAdCAM ITGB7, ITGAM, ITGA4 KLKB1 1100/4885KLHL20 4508/4885SLC6A3 3286/4885

“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.