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SCHEMBL4949033

SCHEMBL4949033

CC1CN(C2CN(C(OC3CCC(C(=O)O)CC3)(C(=O)Cc3cc(Cl)c(NC(=O)c4cn(C)c5ccccc45)cc3Cl)N3CCCC3)C2)CC(C)O1

nearest known ligand 0.57

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ ITGB1 P05556 15/20 0.57
▸ ITGA4 P13612 15/20 0.57
▸ MEN1 O00255 1/20 0.36
▸ KMT2A Q03164 1/20 0.36
▸ KDM1A O60341 1/20 0.35
▸ KDM4E B2RXH2 1/20 0.34
▸ ALDH1A1 P00352 1/20 0.34
▸ BCHE P06276 1/20 0.33
▸ ACHE P22303 1/20 0.33

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
SCHEMBL4949017 1.00 ITGB1 (0.57) ITGB1ITGA4MEN1KMT2AKDM1A
SCHEMBL72089 0.96 ITGB1 (0.58) ITGB1ITGA4MEN1KMT2AKDM1A
SCHEMBL72431 0.96 ITGB1 (0.58) ITGB1ITGA4MEN1KMT2AKDM1A
SCHEMBL72090 0.96 ITGB1 (0.58) ITGB1ITGA4MEN1KMT2AKDM1A
SCHEMBL72714 0.92 ITGB1 (0.60) ITGB1ITGA4MEN1KMT2AKDM1A
SCHEMBL72715 0.92 ITGB1 (0.60) ITGB1ITGA4MEN1KMT2AKDM1A
SCHEMBL72519 0.91 ITGB1 (0.61) ITGB1ITGA4MEN1KMT2AKDM1A
SCHEMBL72518 0.91 ITGB1 (0.61) ITGB1ITGA4MEN1KMT2AKDM1A
SCHEMBL70844 0.90 ITGB1 (0.62) ITGB1ITGA4MEN1KMT2AKDM1A
SCHEMBL72242 0.89 ITGB1 (0.57) ITGB1ITGA4MEN1KMT2AKDM1A

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
EP-1961750-A1 VLA-4 INHIBITORY DRUG Daiichi Sankyo Company, Limited (JP) 2008-08-27 — — EP disclosed