SCHEMBL30227629

SCHEMBL30227629

O=C(O)C1CCCN(c2ccccc2Sc2ccc([C@@H]3C[C@H]3C(=O)NCCCN3CCCC3=O)c(Cl)c2Cl)C1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
ITGB2 P05107 16/20 1.00
ICAM1 P05362 16/20 1.00
ITGAL P20701 16/20 1.00
KMT2A Q03164 1/20 0.39

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
SCHEMBL6439738 1.00 ITGB2 (1.00) ITGB2ICAM1ITGALKMT2A
SCHEMBL6439742 1.00 ITGB2 (1.00) ITGB2ICAM1ITGALKMT2A
SCHEMBL6310919 0.83 ITGB2 (0.71) ITGB2ICAM1ITGALKMT2A
SCHEMBL6310956 0.82 ITGB2 (0.70) ITGB2ICAM1ITGAL
SCHEMBL6310946 0.74 ITGB2 (0.59) ITGB2ICAM1ITGAL
SCHEMBL6308992 0.74 ITGB2 (0.64) ITGB2ICAM1ITGALKMT2A
SCHEMBL6309030 0.74 ITGB2 (0.63) ITGB2ICAM1ITGAL
SCHEMBL6309016 0.68 ITGB2 (0.57) ITGB2ICAM1ITGAL
SCHEMBL6309561 0.65 ITGB2 (0.48) ITGB2ICAM1ITGAL
SCHEMBL7170389 0.65 ITGB2 (0.75) ITGB2ICAM1ITGALKMT2A

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-20230107927-A1 METHODS OF TREATING IATROGENIC AUTOIMMUNE COLITIS FIRST WAVE BIO, INC. 2023-04-06 US disclosed