Sugi Predict

Sugi Predict / Compounds / SCHEMBL2268434

SCHEMBL2268434

SCHEMBL2268434

CN(C(=O)CC1CCN(c2ncc(S(C)(=O)=O)cc2NC(=O)c2cccc(Cl)c2)CC1)C1CC1.CN(C(=O)CC1CCN(c2ncc(S(C)(=O)=O)cc2NC(=O)c2cccc(Cl)c2)CC1)C1CCCCC1.C[C@H](NC(=O)CC1CCN(c2ncc(S(C)(=O)=O)cc2NC(=O)c2cccc(Cl)c2)CC1)C1CCCCC1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CXCR3 P49682 3/20 0.42
▸ HSD11B1 P28845 1/20 0.35
▸ HSD11B2 P80365 1/20 0.35
▸ ACKR3 P25106 2/20 0.34
▸ KMT2A Q03164 3/20 0.34
▸ MEN1 O00255 2/20 0.34
▸ IDO1 P14902 1/20 0.33
▸ ATM Q13315 1/20 0.33
▸ LMNA P02545 1/20 0.33
▸ SMN1; SMN2 Q16637 1/20 0.33
▸ NPY5R Q15761 1/20 0.33
▸ PAX8 Q06710 1/20 0.33
▸ CNR2 P34972 2/20 0.33
▸ CYP1A2 P05177 1/20 0.33
▸ CYP3A4 P08684 1/20 0.33
▸ CYP2D6 P10635 1/20 0.33
▸ CYP2C9 P11712 1/20 0.33
▸ CYP2C19 P33261 1/20 0.33
▸ MAPT P10636 2/20 0.32
▸ TNF P01375 1/20 0.32

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
SCHEMBL2265402 0.93 CXCR3 (0.48) CXCR3ACKR3KMT2AMEN1ATM
SCHEMBL2272027 0.92 CXCR3 (0.49) CXCR3HSD11B1HSD11B2KMT2AMEN1
SCHEMBL2271642 0.92 CXCR3 (0.49) CXCR3HSD11B1HSD11B2KMT2AMEN1
SCHEMBL2277699 0.89 CXCR3 (0.51) CXCR3KMT2AMEN1ATMLMNA
SCHEMBL2224637 0.86 CXCR3 (0.51) CXCR3KMT2AMEN1ATMLMNA
SCHEMBL2222132 0.85 CXCR3 (0.50) CXCR3HSD11B1ACKR3KMT2AMEN1
SCHEMBL2266630 0.84 CXCR3 (0.51) CXCR3KMT2AMEN1ATMLMNA
SCHEMBL2221730 0.84 CXCR3 (0.51) CXCR3HSD11B1ACKR3KMT2AMEN1
SCHEMBL2272031 0.83 CXCR3 (0.49) CXCR3KMT2AMEN1ATMLMNA
SCHEMBL2271646 0.83 CXCR3 (0.49) CXCR3KMT2AMEN1ATMLMNA

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
WO-2011084985-A1 CXCR3 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-07-14 — — WO disclosed