Fumaric Acid

SCHEMBL2732857

Cc1csc([C@H]2CCCN2C(=O)c2cc(OC(F)F)nc(-c3nnc([C@](C)(N)Cc4ccccc4)o3)c2)n1.O=C(O)C=CC(=O)O

nearest known ligand 0.38

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 10)

	gene	UniProt	supporting neighbours	confidence
▸	CPT2 known ✓	P23786	4/20	0.31

▸	CPT1B known ✓	Q92523	1/20	0.31

▸	BACE1	P56817	3/20	0.33

▸	HCRTR2	O43614	8/20	0.33

▸	HCRTR1	O43613	7/20	0.33

▸	BACE2	Q9Y5Z0	1/20	0.33

▸	TRPV1	Q8NER1	1/20	0.32

▸	CPT1A	P50416	5/20	0.31

▸	AADAT	Q8N5Z0	1/20	0.31

▸	SMN1; SMN2	Q16637	1/20	0.31

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
SCHEMBL6468130	0.97	BACE1 (0.35)	BACE1HCRTR2HCRTR1BACE2TRPV1
SCHEMBL2725796	0.89	TRPV1 (0.35)	BACE1HCRTR2HCRTR1TRPV1CPT1A
SCHEMBL2725797	0.89	TRPV1 (0.35)	BACE1HCRTR2HCRTR1TRPV1CPT1A
SCHEMBL6467109	0.89	TRPV1 (0.35)	BACE1HCRTR2HCRTR1TRPV1CPT1A
Fumaric Acid SCHEMBL2733058	0.88	BACE1 (0.34)	BACE1BACE2TRPV1CPT1ACPT2
SCHEMBL2727752	0.88	CPT1A (0.35)	BACE1HCRTR2HCRTR1TRPV1CPT1A
SCHEMBL2727750	0.88	CPT1A (0.35)	BACE1HCRTR2HCRTR1TRPV1CPT1A
SCHEMBL6468850	0.87	TRPV1 (0.37)	BACE1HCRTR2HCRTR1BACE2TRPV1
SCHEMBL2727020	0.87	TRPV1 (0.37)	BACE1HCRTR2HCRTR1BACE2TRPV1
SCHEMBL2727018	0.87	TRPV1 (0.37)	BACE1HCRTR2HCRTR1BACE2TRPV1

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
WO-2012054510-A1	OXADIAZOLE COMPOUNDS WHICH INHIBIT BETA-SECRETASE ACTIVITY AND METHODS OF USE THEREOF	COMENTIS, INC. (US)	2012-04-26	—	—	WO	disclosed