SCHEMBL2772

SCHEMBL2772

CCC[C@H](NCc1ccc(-c2ccccc2C#N)cc1)C(=O)OC

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 1/20 0.44
ITGA4 P13612 1/20 0.44
MYC P01106 1/20 0.44
WDR5 P61964 1/20 0.44
PTPN1 P18031 1/20 0.43
MME P08473 1/20 0.43
FFAR1 O14842 2/20 0.43
AKR1B1 P15121 1/20 0.43
ESR2 Q92731 1/20 0.41
ACHE P22303 1/20 0.40
ADAM17 P78536 1/20 0.40
PPARG P37231 3/20 0.39
GRIA2 P42262 1/20 0.39
GRIA4 P48058 1/20 0.39
PDCD1 Q15116 3/20 0.38
CD274 Q9NZQ7 3/20 0.38
MEN1 O00255 1/20 0.37
USP2 O75604 1/20 0.37
ALDH1A1 P00352 1/20 0.37
CYP1A2 P05177 1/20 0.37

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
SCHEMBL2693 0.91 ITGB1 (0.46) ITGB1ITGA4MYCWDR5PTPN1
SCHEMBL2065 0.84 CA12 (0.50) ITGB1ITGA4MYCWDR5PTPN1
SCHEMBL2870 0.84 MYC (0.47) ITGB1ITGA4MYCWDR5PTPN1
SCHEMBL2132 0.84 MYC (0.47) ITGB1ITGA4MYCWDR5PTPN1
SCHEMBL2174 0.82 MYC (0.45) ITGB1ITGA4MYCWDR5PTPN1
SCHEMBL8065614 0.82 MYC (0.45) ITGB1ITGA4MYCWDR5PTPN1
SCHEMBL2432 0.82 MYC (0.45) ITGB1ITGA4MYCWDR5PTPN1
SCHEMBL2465 0.81 MYC (0.43) ITGB1ITGA4MYCWDR5PTPN1
SCHEMBL3121 0.81 MYC (0.43) ITGB1ITGA4MYCWDR5PTPN1
Hydrochloric Acid SCHEMBL3526296 0.81 MYC (0.45) ITGB1ITGA4MYCWDR5PTPN1

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 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5965592-A HYPOTENSIVE AGENTS NOVARTIS CORPORATION (US) 1999-10-12 US disclosed
EP-0443983-B1 Acyl compounds CIBA GEIGY AG (CH) 1996-02-28 EP disclosed
US-5399578-A Hypotensive; valsartan; high blood pressure and cardiac insufficiency CIBA-GEIGY CORP (US) 1995-03-21 US disclosed
EP-0443983-A1 Acyl compounds CIBA-GEIGY AG (CH) 1991-08-28 EP disclosed