SCHEMBL22342182

SCHEMBL22342182

CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSCc3ccc(cc3)CSC[C@H](NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N2

nearest known ligand 0.62

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ITGAV P06756 3/20 0.62
ITGB3 P05106 2/20 0.62
ITGB5 P18084 2/20 0.62
ITGB1 P05556 1/20 0.62
ITGA5 P08648 1/20 0.62
KEAP1 Q14145 5/20 0.57
PLAU P00749 2/20 0.56
CTSG P08311 1/20 0.56
TCF4 P15884 1/20 0.55
CTNNB1 P35222 1/20 0.55
SLC6A3 Q01959 1/20 0.53
KLHL20 Q9Y2M5 1/20 0.53
ST14 Q9Y5Y6 1/20 0.52
KLKB1 P03952 3/20 0.51
ITGB8 P26012 1/20 0.49
EPHA2 P29317 1/20 0.48

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
SCHEMBL22342183 0.98 ITGAV (0.63) ITGAVITGB3ITGB5ITGB1ITGA5
SCHEMBL22342251 0.95 ITGB3 (0.64) ITGAVITGB3ITGB5ITGB1ITGA5
SCHEMBL22342253 0.93 ITGB3 (0.65) ITGAVITGB3ITGB5ITGB1ITGA5
SCHEMBL22342181 0.93 ITGB3 (0.61) ITGAVITGB3ITGB5ITGB1ITGA5
SCHEMBL22342257 0.91 ITGAV (0.59) ITGAVITGB3ITGB5ITGB1ITGA5
SCHEMBL22342281 0.88 ITGB3 (0.56) ITGAVITGB3ITGB5ITGB1ITGA5
SCHEMBL22341394 0.87 ITGB3 (0.70) ITGAVITGB3ITGB5ITGB1ITGA5
SCHEMBL22342265 0.86 KEAP1 (0.62) ITGAVITGB3ITGB5ITGB1ITGA5
SCHEMBL22342227 0.84 KEAP1 (0.58) ITGAVITGB3ITGB5ITGB1ITGA5
SCHEMBL22341445 0.82 ITGAV (0.53) ITGAVITGB3ITGB5ITGB1ITGA5

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-20200255478-A1 NOVEL COMPOUNDS ACTIVATING THE NRF2 PATHWAY ALMIRALL SA (ES) 2020-08-13 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-20200255478-A1 NOVEL COMPOUNDS ACTIVATING THE NRF2 PATHWAY KEAP1, NFE2L2, HMOX1 ITGAV 4854/4885ITGB3 4873/4885ITGB5 4807/4885

“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.