Fumaric Acid

SCHEMBL9867016

COc1cc(NC(C)=O)c([N+](=O)[O-])cc1C(=O)NC1CCN(CCc2ccccc2)CC1.COc1cc(NC(C)=O)c([N+](=O)[O-])cc1C(=O)NC1CCN(CCc2ccccc2)CC1.O=C(O)C=CC(=O)O

nearest known ligand 0.55

Full drug profile on Sugi Atlas →

Known targets — ChEMBL curated mechanism

ACE ADRA1A ADRA1B ADRA1D ADRA2A ADRA2B ADRA2C ADRB1 ADRB2 ATP4A ATP4B AXL BTK CACNA1C CACNA1D CACNA1F CACNA1S CCR5 CHRM2 CHRM3 CPT1B CPT2 DPP4 DRD1 DRD2 EGFR ERBB2 ERBB4 FLT3 HRH1 HRH3 HTR1A HTR2A HTR2B HTR2C HTR4 JAK1 JAK2 JAK3 KCNH2 KMT2A MAP2K1 MAP2K2 MEN1 MLNR MPL MTOR P PIK3CA PIK3CB PIK3CD PIK3CG PIK3R1 PIK3R2 PIK3R3 PIK3R5 PLK4 PPARG REN S1PR1 SLC6A2 SLC6A3 SLC6A4 SMO TYK2 atpA atpB atpC atpD atpE atpF atpFH atpG pol

The experimentally established mechanism targets of Fumaric Acid. 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
▸	DRD2 known ✓	P14416	3/20	0.51

▸	ADRA2A known ✓	P08913	1/20	0.47

▸	ADRA2B known ✓	P18089	1/20	0.47

▸	ADRA2C known ✓	P18825	1/20	0.47

▸	SLC6A2 known ✓	P23975	1/20	0.47

▸	HTR2A known ✓	P28223	1/20	0.47

▸	HTR2C known ✓	P28335	1/20	0.47

▸	ADRA1A known ✓	P35348	1/20	0.47

▸	HTR2B known ✓	P41595	1/20	0.47

▸	SLC6A3 known ✓	Q01959	1/20	0.47

▸	KCNH2 known ✓	Q12809	1/20	0.47

▸	DRD4	P21917	18/20	0.55

▸	CYP3A4	P08684	2/20	0.54

▸	DRD3	P35462	3/20	0.51

▸	CYP1A2	P05177	1/20	0.47

▸	CYP2D6	P10635	1/20	0.47

▸	CYP2C9	P11712	1/20	0.47

▸	ACHE	P22303	1/20	0.47

▸	OPRK1	P41145	1/20	0.47

▸	CHRNA4	P43681	1/20	0.47

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
Fumaric Acid SCHEMBL9867009	1.00	DRD4 (0.55)	DRD4CYP3A4DRD3DRD2CYP1A2
Fumaric Acid SCHEMBL9866524	0.92	CYP3A4 (0.64)	DRD4CYP3A4DRD3DRD2CYP1A2
Fumaric Acid SCHEMBL9866529	0.92	CYP3A4 (0.64)	DRD4CYP3A4DRD3DRD2CYP1A2
SCHEMBL9866907	0.91	DRD4 (0.53)	DRD4CYP3A4DRD3DRD2CYP1A2
SCHEMBL9867273	0.88	DRD4 (0.65)	DRD4CYP3A4DRD3DRD2CYP1A2
SCHEMBL9867490	0.84	DRD4 (0.62)	DRD4CYP3A4DRD3DRD2CYP1A2
SCHEMBL9867111	0.83	MCHR1 (0.56)	DRD4CYP3A4DRD3DRD2CYP1A2
SCHEMBL9867107	0.83	MCHR1 (0.56)	DRD4CYP3A4DRD3DRD2CYP1A2
SCHEMBL9867056	0.81	DRD4 (0.55)	DRD4CYP3A4DRD3DRD2CYP1A2
SCHEMBL9866864	0.81	DRD4 (0.55)	DRD4CYP3A4DRD3DRD2CYP1A2

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
US-5026858-A	Used for treating nausea, vomating, gastrointestinal disorders and centarl nervous system	WALTON S.A. (ES)	1991-06-25	—	—	US	disclosed