SCHEMBL7990344

SCHEMBL7990344

CCOC(=O)Cc1sc2c(c1C(F)(F)F)CN(C(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(C(=NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1)CC2

nearest known ligand 0.38

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ADORA1 P30542 3/20 0.38
ITGB3 P05106 3/20 0.36
ITGA2B P08514 3/20 0.36
LMNA P02545 1/20 0.35
PTGER4 P35408 1/20 0.33
ALDH1A1 P00352 1/20 0.32
MAPT P10636 1/20 0.32
CRHBP P24387 1/20 0.32
CRHR2 Q13324 1/20 0.32
P2RX7 Q99572 1/20 0.31
CA2 P00918 1/20 0.31
TP53 P04637 1/20 0.30
HCRTR2 O43614 2/20 0.30
KMT2A Q03164 1/20 0.30

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
SCHEMBL7986435 0.94 ADORA1 (0.40) ADORA1ITGB3ITGA2BLMNAPTGER4
SCHEMBL7989619 0.91 ADORA1 (0.38) ADORA1ITGB3ITGA2BLMNAPTGER4
SCHEMBL7975424 0.86 ITGB3 (0.40) ADORA1ITGB3ITGA2BLMNAALDH1A1
SCHEMBL7975280 0.86 ADORA1 (0.49) ADORA1ITGB3ITGA2BLMNAP2RX7
Trifluoroacetic Acid SCHEMBL7986156 0.83 ITGB3 (0.51) ADORA1ITGB3ITGA2BLMNAALDH1A1
SCHEMBL8125176 0.83 ITGB3 (0.45) ADORA1ITGB3ITGA2BLMNAALDH1A1
SCHEMBL8131164 0.82 ITGB3 (0.45) ADORA1ITGB3ITGA2BLMNAP2RX7
SCHEMBL7986788 0.81 ITGB3 (0.43) ADORA1ITGB3ITGA2BLMNAP2RX7
SCHEMBL7974847 0.81 ADORA1 (0.39) ADORA1ITGB3ITGA2BP2RX7HCRTR2
SCHEMBL7985759 0.80 ADORA1 (0.39) ADORA1ITGB3ITGA2BLMNAALDH1A1

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-6265418-B1 ANTICOAGULANTS UBE INDUSTRIES, LTD. (JP) 2001-07-24 US disclosed
EP-1020467-A1 N-ACYLAMINO ACID AMIDE COMPOUNDS AND INTERMEDIATES FOR PREPARATION THEREOF UBE INDUSTRIES LIMITED (JP) 2000-07-19 EP disclosed