Toluene

Toluene

SCHEMBL28209101

Cc1ccccc1.O=C(O)Cc1ccc(C(F)(F)F)cc1

nearest known ligand 0.55

Full drug profile on Sugi Atlas →

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
RXRA P19793 9/20 0.55
RXRG P48443 9/20 0.55
RXRB P28702 8/20 0.55
PSEN1 P49768 1/20 0.55
PSEN2 P49810 1/20 0.55
APH1B Q8WW43 1/20 0.55
NCSTN Q92542 1/20 0.55
APH1A Q96BI3 1/20 0.55
PSENEN Q9NZ42 1/20 0.55
AKR1B1 P15121 1/20 0.52
ABCC4 O15439 1/20 0.50
LMNA P02545 1/20 0.50
GAA P10253 1/20 0.50
TSHR P16473 1/20 0.50
PTGS1 P23219 1/20 0.50
HTT P42858 1/20 0.50
CNR2 P34972 1/20 0.49
PPARG P37231 1/20 0.48
PPARD Q03181 1/20 0.48
PPARA Q07869 1/20 0.48

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
SCHEMBL267205 0.88 RXRA (0.68) RXRARXRGRXRBPSEN1PSEN2
Water SCHEMBL28015733 0.86 RXRA (0.66) RXRARXRGRXRBPSEN1PSEN2
Hydrochloric Acid SCHEMBL2528774 0.86 RXRA (0.66) RXRARXRGRXRBPSEN1PSEN2
Trifluoromethylbenzene SCHEMBL27770931 0.84 AKR1B1 (0.68) RXRARXRGRXRBPSEN1PSEN2
Toluene SCHEMBL28858321 0.83 MEN1 (0.59) RXRARXRGRXRBPSEN1PSEN2
SCHEMBL2272003 0.82 RXRA (0.77) RXRARXRGRXRBPSEN1PSEN2
Phenylacetic Acid SCHEMBL10870034 0.82 AKR1B1 (0.77) AKR1B1ABCC4LMNAGAATSHR
Toluene SCHEMBL10858409 0.81 AKR1B1 (0.57) AKR1B1ABCC4LMNAGAATSHR
SCHEMBL2308571 0.80 RXRA (0.53) RXRARXRGRXRBPSEN1PSEN2
Toluene SCHEMBL28858324 0.79 CA2 (0.73) AKR1B1ABCC4LMNAGAATSHR

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
CN-105330630-B Benzofuran compounds and its preparation method and application 上海交通大学 2018-04-17 CN disclosed