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Fumaric Acid

Fumaric Acid

SCHEMBL4745568

CC(=O)N1CCN(C2CN(CC[C@H](CN(C)C(=O)c3cc(Br)cc(C(F)(F)F)c3)c3ccc(F)cc3)C2)CC1.O=C(O)/C=C/C(=O)O

nearest known ligand 0.44

Full drug profile on Sugi Atlas →

Known targets — ChEMBL curated mechanism

ADRB1ADRB2ATP4AATP4BAXLCHRM2CHRM3DRD2FLT3HRH1HTR2AHTR2BHTR2CKCNH2KMT2AMAP2K1MAP2K2MEN1MLNRPLK4RENS1PR1SLC6A2SLC6A4atpAatpBatpCatpDatpEatpFatpFHatpGpol

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 4)

geneUniProtsupporting neighboursconfidence
▸ TACR2 P21452 15/20 0.44
▸ TACR1 P25103 5/20 0.40
▸ CYP3A4 P08684 1/20 0.37
▸ SIGMAR1 Q99720 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.

Compoundsimilaritytop predictedshared targets
Fumaric Acid SCHEMBL4745570 1.00 TACR2 (0.44) TACR2TACR1CYP3A4SIGMAR1
Maleic Acid SCHEMBL4748529 1.00 TACR2 (0.44) TACR2TACR1CYP3A4SIGMAR1
SCHEMBL5028804 0.96 TACR2 (0.45) TACR2TACR1CYP3A4SIGMAR1
SCHEMBL3764734 0.96 TACR2 (0.45) TACR2TACR1CYP3A4SIGMAR1
SCHEMBL3761709 0.89 TACR2 (0.45) TACR2TACR1
Maleic Acid SCHEMBL493496 0.89 TACR2 (0.43) TACR2TACR1
Fumaric Acid SCHEMBL493497 0.89 TACR2 (0.43) TACR2TACR1
SCHEMBL3771236 0.88 TACR2 (0.44) TACR2TACR1
Hydrochloric Acid SCHEMBL3773045 0.88 TACR2 (0.44) TACR2TACR1
SCHEMBL3766893 0.88 TACR2 (0.44) TACR2TACR1

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.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2008118091-A1 A FUMARATE SALT OF 3-BROMO-N-{ (2S) -2- (4 -FLUOROPHENYL) -4- [3- (4-ACETYLPIPERAZIN-L-YL) AZETIDIN-1-YL] BUTYL} -N-METHYL-5- (TRIFLUOROMETHYL)BENZAMIDE FOR THE TREATMENT OF GASTROINTESTINAL DISORDERS ALBIREO AB (SE) 2008-10-02 — — WO disclosed