Fumaric Acid

SCHEMBL2732804

C[C@@](N)(Cc1ccccc1)c1nnc(-c2cc(C(=O)N3CCC[C@@H]3c3nc(C4CC4)cs3)cc(-c3ncco3)n2)o1.O=C(O)C=CC(=O)O

nearest known ligand 0.34

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 8)

	gene	UniProt	supporting neighbours	confidence
▸	CPT2 known ✓	P23786	10/20	0.33

▸	CPT1B known ✓	Q92523	3/20	0.32

▸	HCRTR1	O43613	5/20	0.34

▸	HCRTR2	O43614	5/20	0.34

▸	CPT1A	P50416	11/20	0.33

▸	PKM	P14618	1/20	0.33

▸	BACE1	P56817	2/20	0.32

▸	AADAT	Q8N5Z0	1/20	0.32

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
SCHEMBL2726425	0.97	HCRTR1 (0.36)	HCRTR1HCRTR2CPT1ACPT2PKM
SCHEMBL2726429	0.97	HCRTR1 (0.36)	HCRTR1HCRTR2CPT1ACPT2PKM
Fumaric Acid SCHEMBL2726391	0.93	HCRTR1 (0.36)	HCRTR1HCRTR2CPT1ACPT2PKM
Fumaric Acid SCHEMBL2726393	0.93	HCRTR1 (0.36)	HCRTR1HCRTR2CPT1ACPT2PKM
Fumaric Acid SCHEMBL2726386	0.93	HCRTR1 (0.36)	HCRTR1HCRTR2CPT1ACPT2PKM
Fumaric Acid SCHEMBL2733111	0.92	HCRTR1 (0.34)	HCRTR1HCRTR2CPT1ACPT2PKM
SCHEMBL2726641	0.90	HCRTR1 (0.38)	HCRTR1HCRTR2CPT1ACPT2PKM
SCHEMBL2726642	0.90	HCRTR1 (0.38)	HCRTR1HCRTR2CPT1ACPT2PKM
SCHEMBL6465560	0.90	HCRTR1 (0.38)	HCRTR1HCRTR2CPT1ACPT2PKM
SCHEMBL2726639	0.90	HCRTR1 (0.38)	HCRTR1HCRTR2CPT1ACPT2PKM

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