Toluene

SCHEMBL28803471

Cc1ccccc1.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[C+4].[C+4].[C+4].[C+4].[C+4].[C+4].[C+4].[C+4].[C+4].[C+4].[C+4].[C+4].[C+4].[C+4].[C+4]

nearest known ligand 0.61

Full drug profile on Sugi Atlas →

Known targets — ChEMBL curated mechanism

ADRA1A ADRA1B ADRA1D ADRB1 ADRB2 ADRB3 CYP11B1 DPP4 FGFR1 FGFR2 FGFR3 FGFR4 HRH1 JAK1 JAK2 JAK3 KCNA1 KCNA10 KCNA2 KCNA3 KCNA4 KCNA5 KCNA6 KCNA7 KCNB1 KCNB2 KCNC1 KCNC2 KCNC3 KCNC4 KCND1 KCND2 KCND3 KCNF1 KCNG1 KCNG2 KCNG3 KCNG4 KCNH1 KCNH2 KCNH3 KCNH4 KCNH5 KCNH6 KCNH7 KCNH8 KCNQ1 KCNQ2 KCNQ3 KCNQ4 KCNQ5 KCNS1 KCNS2 KCNS3 KCNV1 KCNV2 KDR KIT NA OPRD1 OPRK1 OPRM1 P PDGFRB PIK3CD SCN10A SCN11A SCN1A SCN2A SCN3A SCN4A SCN5A SCN7A SCN8A SCN9A SMO TYK2 pol rplA rplB rplC rplD rplE rplF rplJ rplK rplL rplM rplN rplO rplP rplQ rplR rplS rplT rplU rplV rplW rplX rplY rpmA rpmB rpmC rpmD rpmE rpmF rpmG rpmH rpmI rpmJ rpsA rpsB rpsC rpsD rpsE rpsF rpsG rpsH rpsI rpsJ rpsK rpsL rpsM rpsN rpsO rpsP rpsQ rpsR rpsS rpsT rpsU ykgM ykgO

The experimentally established mechanism targets of Toluene. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 20)

	gene	UniProt	supporting neighbours	confidence
▸	LMNA	P02545	5/20	0.61

▸	TSHR	P16473	3/20	0.61

▸	ALOX12	P18054	1/20	0.61

▸	ACHE	P22303	1/20	0.61

▸	CES2	O00748	1/20	0.41

▸	CES1	P23141	1/20	0.41

▸	HPGD	P15428	2/20	0.40

▸	MEN1	O00255	4/20	0.39

▸	KMT2A	Q03164	4/20	0.39

▸	ACP3	P15309	1/20	0.39

▸	ALDH1A1	P00352	1/20	0.39

▸	SMN1; SMN2	Q16637	3/20	0.39

▸	CA12	O43570	2/20	0.39

▸	CA9	Q16790	2/20	0.39

▸	CA1	P00915	1/20	0.39

▸	CA2	P00918	1/20	0.39

▸	NPC1	O15118	1/20	0.39

▸	MAPT	P10636	1/20	0.39

▸	RAB9A	P51151	1/20	0.39

▸	HTT	P42858	2/20	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.

Compound	similarity	top predicted	shared targets
Toluene SCHEMBL1931899	0.94	LMNA (0.61)	LMNATSHRALOX12ACHECES2
Toluene SCHEMBL27535892	0.94	LMNA (0.61)	LMNATSHRALOX12ACHECES2
Toluene SCHEMBL27322755	0.84	LMNA (0.48)	LMNATSHRALOX12ACHECES2
Toluene SCHEMBL28555681	0.80	LMNA (0.65)	LMNATSHRALOX12ACHECES2
Toluene SCHEMBL10856877	0.80	LMNA (0.65)	LMNATSHRALOX12ACHECES2
Toluene SCHEMBL1011089	0.80	LMNA (0.65)	LMNATSHRALOX12ACHECES2
Toluene SCHEMBL437383	0.80	LMNA (0.65)	LMNATSHRALOX12ACHECES2
Toluene SCHEMBL7257189	0.80	LMNA (0.65)	LMNATSHRALOX12ACHECES2
Toluene SCHEMBL695755	0.80	LMNA (0.65)	LMNATSHRALOX12ACHECES2
Toluene SCHEMBL27269290	0.80	LMNA (0.65)	LMNATSHRALOX12ACHECES2

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.

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
CN-114835577-A	Method for synthesizing aldehyde	安徽智新生化有限公司	2022-08-02	—	—	CN	disclosed