SCHEMBL3121

SCHEMBL3121

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

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MYC P01106 1/20 0.43
WDR5 P61964 1/20 0.43
MME P08473 1/20 0.42
FFAR1 O14842 1/20 0.42
AKR1B1 P15121 1/20 0.42
ALDH1A1 P00352 4/20 0.40
HTT P42858 1/20 0.40
PTPN1 P18031 1/20 0.40
ESR2 Q92731 1/20 0.40
CTSL P07711 1/20 0.40
CTSB P07858 1/20 0.40
CTSS P25774 1/20 0.40
ITGB1 P05556 1/20 0.39
ITGA4 P13612 1/20 0.39
POLB P06746 1/20 0.39
ADAM17 P78536 1/20 0.39
TRPM8 Q7Z2W7 1/20 0.39
GRIA2 P42262 1/20 0.39
GRIA4 P48058 1/20 0.39
PPARG P37231 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
SCHEMBL2465 1.00 MYC (0.43) MYCWDR5MMEFFAR1AKR1B1
SCHEMBL8065614 0.90 MYC (0.45) MYCWDR5MMEFFAR1AKR1B1
SCHEMBL2174 0.90 MYC (0.45) MYCWDR5MMEFFAR1AKR1B1
SCHEMBL2432 0.90 MYC (0.45) MYCWDR5MMEFFAR1AKR1B1
Hydrochloric Acid SCHEMBL15663201 0.89 MYC (0.45) MYCWDR5MMEFFAR1AKR1B1
Hydrochloric Acid SCHEMBL3526296 0.89 MYC (0.45) MYCWDR5MMEFFAR1AKR1B1
Oxalic Acid SCHEMBL1616541 0.87 MME (0.44) MYCWDR5MMEFFAR1AKR1B1
SCHEMBL2693 0.85 ITGB1 (0.46) MYCWDR5MMEFFAR1AKR1B1
SCHEMBL2870 0.85 MYC (0.47) MYCWDR5MMEFFAR1AKR1B1
SCHEMBL2132 0.85 MYC (0.47) MYCWDR5MMEFFAR1AKR1B1

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-5965592-A HYPOTENSIVE AGENTS NOVARTIS CORPORATION (US) 1999-10-12 US disclosed
US-5399578-A Hypotensive; valsartan; high blood pressure and cardiac insufficiency CIBA-GEIGY CORP (US) 1995-03-21 US disclosed