Benzene

Benzene

SCHEMBL7444141

CC1=C(C(=O)O)C(c2ccccc2Cl)C(C(=O)O)=C(COCCN)N1.c1ccccc1

nearest known ligand 0.70

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Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TBXA2R P21731 3/20 0.70
ADRA1A P35348 3/20 0.70
SLC6A3 Q01959 3/20 0.70
HTR1A P08908 2/20 0.70
ADRA2A P08913 2/20 0.70
CHRM1 P11229 2/20 0.70
DRD1 P21728 2/20 0.70
SLC6A2 P23975 2/20 0.70
OPRM1 P35372 2/20 0.70
DRD3 P35462 2/20 0.70
KCNH2 Q12809 2/20 0.70
ABCB11 O95342 2/20 0.70
ABCB1 P08183 2/20 0.70
ADORA3 P0DMS8 2/20 0.70
ADRB3 P13945 2/20 0.70
OPRK1 P41145 2/20 0.70
SCN5A Q14524 2/20 0.70
KCNK2 O95069 1/20 0.70
ADRB2 P07550 1/20 0.70
DRD2 P14416 1/20 0.70

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
SCHEMBL30669880 1.00 TBXA2R (0.70) TBXA2RADRA1ASLC6A3HTR1AADRA2A
SCHEMBL34462108 1.00 TBXA2R (0.70) TBXA2RADRA1ASLC6A3HTR1AADRA2A
SCHEMBL1610044 1.00 TBXA2R (0.70) TBXA2RADRA1ASLC6A3HTR1AADRA2A
SCHEMBL16634960 1.00 TBXA2R (0.70) TBXA2RADRA1ASLC6A3HTR1AADRA2A
Maleic Acid SCHEMBL6822788 0.95 TBXA2R (0.64) TBXA2RADRA1ASLC6A3HTR1AADRA2A
SCHEMBL2846047 0.93 CYP3A4 (0.75) TBXA2RADRA1ASLC6A3HTR1AADRA2A
SCHEMBL6299952 0.93 CYP3A4 (0.75) TBXA2RADRA1ASLC6A3HTR1AADRA2A
Benzene SCHEMBL3268864 0.93 ABCB11 (0.82) TBXA2RADRA1ASLC6A3HTR1AADRA2A
SCHEMBL30471867 0.93 ABCB11 (0.82) TBXA2RADRA1ASLC6A3HTR1AADRA2A
SCHEMBL3183503 0.93 ABCB11 (0.82) TBXA2RADRA1ASLC6A3HTR1AADRA2A

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
EP-0599220-B1 A process for the preparation of amlodipine benzenesulphonate LEK TOVARNA FARMACEVTSKIH (SI) 1996-08-14 EP disclosed
US-5438145-A Process for the preparation of amlodipine benzenesulphonate LEK, TOVARNA FARMECEVTSKIH IN KEMICNIH IZDELKOV (SI) 1995-08-01 US disclosed
US-5389654-A 3-ethyl 5-methyl(±)2-[2-(N-tritylamino)ethoxymethyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-6-methyl-3,5-pyridinedicarboxylate LEK, TOVARNA, FARMACEVTSKIH IN KEMICNIH . . . (SI) 1995-02-14 US disclosed
EP-0599220-A1 A process for the preparation of amlodipine benzenesulphonate LEK, tovarna farmacevtskih in kemicnih izdelkov, d.d. (SI) 1994-06-01 EP disclosed