Fumaric Acid

SCHEMBL9565037

COc1ncnc2c1nc(CC1CCN(CCCn3c(=O)[nH]c4ccccc43)CC1)n2Cc1ccc(F)cc1.COc1ncnc2c1nc(CC1CCN(CCCn3c(=O)[nH]c4ccccc43)CC1)n2Cc1ccc(F)cc1.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O

nearest known ligand 0.56

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 7)

	gene	UniProt	supporting neighbours	confidence
▸	HTR1A known ✓	P08908	1/20	0.40

▸	USP2	O75604	1/20	0.46

▸	CYP1A2	P05177	1/20	0.46

▸	CYP2D6	P10635	1/20	0.46

▸	TSHR	P16473	1/20	0.46

▸	HTR7	P34969	2/20	0.40

▸	P2RX7	Q99572	1/20	0.40

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
SCHEMBL9601946	0.95	HTR7 (0.44)	HTR7HTR1AP2RX7
Fumaric Acid SCHEMBL9565017	0.87	CYP1A2 (0.48)	USP2CYP1A2CYP2D6TSHRP2RX7
SCHEMBL9564927	0.86	P2RX7 (0.44)	USP2CYP1A2CYP2D6HTR7HTR1A
SCHEMBL9602457	0.81	CYP1A2 (0.45)	USP2CYP1A2CYP2D6HTR1AP2RX7
SCHEMBL9564830	0.80	SSTR5 (0.43)	—
SCHEMBL10546931	0.75	GRIN1 (0.47)	USP2CYP1A2CYP2D6TSHRHTR1A
SCHEMBL10552682	0.75	USP2 (0.47)	USP2CYP1A2CYP2D6TSHRHTR7
SCHEMBL1152886	0.74	LMNA (0.60)	USP2CYP1A2CYP2D6HTR7HTR1A
SCHEMBL9564922	0.72	KCNH2 (0.43)	USP2CYP1A2TSHRHTR7HTR1A
SCHEMBL10550233	0.71	ACHE (0.51)	CYP1A2HTR7HTR1A

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-5258380-A	Antiallergens, antihistamines	JANSSEN PHARMACEUTICA N.V. (BE)	1993-11-02	—	—	US	disclosed
US-5041448-A	Antiallergens	JANSSEN PHARMACEUTICA N.V. (BE)	1991-08-20	—	—	US	disclosed
EP-0206415-A2	(4-Piperidinylmethyl and -hetero)purines	JANSSEN PHARMACEUTICA N.V. (BE)	1986-12-30	—	—	EP	disclosed