SCHEMBL9846013

SCHEMBL9846013

CCCCC(=O)C(Cc1ccc(-c2ccccc2C#N)cc1Br)C(=O)OCC

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.36
GRIA2 P42262 1/20 0.35
GRIA4 P48058 1/20 0.35
ALDH1A1 P00352 2/20 0.34
CYP2C9 P11712 2/20 0.34
L3MBTL1 Q9Y468 2/20 0.34
TDP1 Q9NUW8 2/20 0.34
MME P08473 1/20 0.34
CTSA P10619 1/20 0.34
KDM4E B2RXH2 1/20 0.34
LMNA P02545 1/20 0.34
CYP1A2 P05177 1/20 0.34
CYP3A4 P08684 1/20 0.34
HPGD P15428 1/20 0.34
CYP2C19 P33261 1/20 0.34
S1PR1 P21453 2/20 0.34
GAA P10253 1/20 0.34
FFAR1 O14842 1/20 0.34
AKR1B1 P15121 1/20 0.34
MAPT P10636 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
SCHEMBL1895025 0.84 MME (0.46) TSHRGRIA2GRIA4ALDH1A1L3MBTL1
SCHEMBL9845999 0.83 FFAR1 (0.41) TSHRALDH1A1CYP2C9L3MBTL1TDP1
SCHEMBL4017672 0.83 F10 (0.38) GRIA2GRIA4ALDH1A1CYP2C9L3MBTL1
SCHEMBL1369868 0.83 ALOX5AP (0.42) GRIA2GRIA4ALDH1A1L3MBTL1TDP1
SCHEMBL1372453 0.82 AGTR1 (0.45) TSHRGRIA2GRIA4ALDH1A1CYP2C9
SCHEMBL1373247 0.81 LTB4R2 (0.40) TSHRGRIA2GRIA4MMEFFAR1
SCHEMBL1369710 0.80 AR (0.43) PPARG
SCHEMBL9846022 0.79 FFAR1 (0.47) TSHRGRIA2GRIA4MMEFFAR1
SCHEMBL1370358 0.78 MME (0.47) GRIA2GRIA4ALDH1A1L3MBTL1TDP1
SCHEMBL27962068 0.78 MME (0.47) GRIA2GRIA4ALDH1A1L3MBTL1TDP1

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-0424317-A2 Pyrimidines CIBA-GEIGY AG (CH) 1991-04-24 EP disclosed