Toluene

Toluene

SCHEMBL10507285

COC(=O)c1ccc(CC(C)O)cc1.Cc1ccccc1

nearest known ligand 0.54

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Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ TDP1 Q9NUW8 1/20 0.54
▸ TSHR P16473 1/20 0.51
▸ RAB9A P51151 4/20 0.50
▸ NPC1 O15118 2/20 0.50
▸ CA1 P00915 1/20 0.49
▸ CA2 P00918 1/20 0.49
▸ LOXL2 Q9Y4K0 1/20 0.49
▸ MAPT P10636 4/20 0.48
▸ MEN1 O00255 1/20 0.47
▸ KMT2A Q03164 1/20 0.47
▸ CASP3 P42574 1/20 0.46
▸ SENP8 Q96LD8 1/20 0.46
▸ SENP7 Q9BQF6 1/20 0.46
▸ SENP6 Q9GZR1 1/20 0.46
▸ L3MBTL1 Q9Y468 1/20 0.46
▸ CYP4A11 Q02928 1/20 0.45
▸ ALDH1A1 P00352 1/20 0.45
▸ MGLL Q99685 1/20 0.45
▸ SMN1; SMN2 Q16637 1/20 0.44

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
SCHEMBL5177723 0.89 LOXL2 (0.59) TDP1TSHRRAB9ANPC1CA1
Toluene SCHEMBL27262094 0.80 TDP1 (0.59) TDP1TSHRRAB9ANPC1CA1
Methyl Benzoate SCHEMBL16041278 0.79 TSHR (0.83) TDP1TSHRRAB9ANPC1CA1
SCHEMBL9812040 0.78 CA1 (0.51) TSHRRAB9ANPC1CA1CA2
SCHEMBL5177245 0.78 LOXL2 (0.58) TDP1TSHRRAB9ANPC1CA1
SCHEMBL765010 0.77 LOXL2 (0.61) TDP1TSHRCA1CA2LOXL2
Methyl Benzoate SCHEMBL28005847 0.77 TSHR (0.79) TDP1TSHRRAB9ANPC1CA1
SCHEMBL4319657 0.77 LOXL2 (0.53) TDP1TSHRRAB9ANPC1CA1
SCHEMBL1428309 0.77 CA1 (0.56) TSHRRAB9ANPC1CA1CA2
SCHEMBL13113799 0.77 LOXL2 (0.53) TSHRRAB9ANPC1CA1CA2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0140359-B1 MORPHOLINE DERIVATIVES BEECHAM GROUP PLC (GB) 1989-01-25 — — EP disclosed
US-4783460-A HYPOGLYCEMIC AGENTS, ANTIOBESITY AGENTS BEECHAM GROUP P.L.C. (GB) 1988-11-08 — — US disclosed
US-4665072-A HYPOGLYCEMIC, ANTIOBESITY BEECHAM GROUP P.L.C. (GB) 1987-05-12 — — US disclosed
US-4607033-A T EATING HYPERGLYCAEMIA AND-OR OBESITY BEECHAM GROUP P.L.C. (GB) 1986-08-19 — — US disclosed
EP-0140359-A1 Morpholine derivatives BEECHAM GROUP PLC (GB) 1985-05-08 — — EP disclosed
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