Fumaric Acid

SCHEMBL9631171

Cc1nc2ccccn2c(=O)c1CCN1CCC(Nc2nc3ccccc3n2Cc2cnccn2)C1.Cc1nc2ccccn2c(=O)c1CCN1CCC(Nc2nc3ccccc3n2Cc2cnccn2)C1.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O

nearest known ligand 0.45

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
▸	HTR1A known ✓	P08908	3/20	0.45

▸	HTR2C known ✓	P28335	3/20	0.45

▸	MEN1 known ✓	O00255	2/20	0.45

▸	KMT2A known ✓	Q03164	2/20	0.45

▸	KCNH2 known ✓	Q12809	10/20	0.41

▸	ADRA1A known ✓	P35348	5/20	0.38

▸	ADRA2A known ✓	P08913	4/20	0.38

▸	ADRA2B known ✓	P18089	4/20	0.38

▸	ADRA2C known ✓	P18825	4/20	0.38

▸	DRD2 known ✓	P14416	2/20	0.37

▸	HTR2A known ✓	P28223	2/20	0.37

▸	HRH1 known ✓	P35367	2/20	0.37

▸	MLNR known ✓	O43193	1/20	0.37

▸	CACNA1F known ✓	O60840	1/20	0.37

▸	EGFR known ✓	P00533	1/20	0.37

▸	ERBB2 known ✓	P04626	1/20	0.37

▸	CHRM2 known ✓	P08172	1/20	0.37

▸	ADRB1 known ✓	P08588	1/20	0.37

▸	CHRM3 known ✓	P20309	1/20	0.37

▸	DRD1 known ✓	P21728	1/20	0.37

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
SCHEMBL9689852	0.95	HTR1A (0.46)	HTR1AHTR2CMEN1CYP3A4CYP2D6
SCHEMBL9740810	0.91	HTR1A (0.48)	HTR1AHTR2CMEN1CYP3A4CYP2D6
SCHEMBL9564997	0.81	CYP3A4 (0.47)	HTR1AHTR2CMEN1CYP3A4CYP2D6
Fumaric Acid SCHEMBL9630508	0.80	KCNH2 (0.48)	HTR1AHTR2CMEN1CYP3A4CYP2D6
SCHEMBL9630594	0.80	ADRA2A (0.46)	HTR1AHTR2CMEN1CYP3A4CYP2D6
SCHEMBL9536446	0.76	HTR1A (0.50)	HTR1AHTR2CMEN1CYP3A4CYP2D6
SCHEMBL9629604	0.76	HTR1A (0.43)	HTR1AHTR2CMEN1CYP3A4CYP2D6
Oxalic Acid SCHEMBL9630286	0.76	EED (0.67)	HTR1AHTR2CMEN1CYP3A4CYP2D6
Oxalic Acid SCHEMBL9630290	0.76	EED (0.67)	HTR1AHTR2CMEN1CYP3A4CYP2D6
SCHEMBL9631586	0.76	KCNH2 (0.50)	HTR1AHTR2CMEN1CYP3A4CYP2D6

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 3 patents. claimed = in the patent's claims; disclosed = body only.

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
US-5151424-A	Antiallergens or antihistamines	JANSSEN PHARMACEUTICA N.V. (BE)	1992-09-29	—	—	US	disclosed
US-5071846-A	Anti-hystaminic [(bicyclic heterocyclyl) methyl and --hetero] substituted hexahydro-1H-azepines and pyrrolidines	JANSSEN PHARMACEUTICA N.V. (BE)	1991-12-10	—	—	US	disclosed
US-4988689-A	Antiallergens, antihistamines	JANSSEN PHARMACEUTICA N.V. (BE)	1991-01-29	—	—	US	disclosed