Water

SCHEMBL21525752

CC(F)(F)[C@H]1OC[C@]2(c3cc(NC(=O)c4ccc(C#N)cn4)ccc3F)N=C(N)SC[C@H]12.CC(F)(F)[C@H]1OC[C@]2(c3cc(NC(=O)c4ccc(C#N)cn4)ccc3F)N=C(N)SC[C@H]12.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.O

nearest known ligand 0.85

Full drug profile on Sugi Atlas →

Known targets — ChEMBL curated mechanism

ABL1 BMX BRAF BTK CHRNA4 CHRNB2 CSNK1E EGFR ERBB2 F10 FLT1 FLT3 FLT4 IGF1R INSR ITK JAK3 KDR KIT OPRM1 PARP1 PARP2 PDGFRB PIK3CD RAF1 RET SLC18A2 TEC TXK dacA dacB dacC ftsI mrcA mrcB mrdA rplA rplB rplC rplD rplE rplF rplJ rplK rplL rplM rplN rplO rplP rplQ rplR rplS rplT rplU rplV rplW rplX rplY rpmA rpmB rpmC rpmD rpmE rpmF rpmG rpmH rpmI rpmJ rpsA rpsB rpsC rpsD rpsE rpsF rpsG rpsH rpsI rpsJ rpsK rpsL rpsM rpsN rpsO rpsP rpsQ rpsR rpsS rpsT rpsU ykgM ykgO

The experimentally established mechanism targets of Water. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 4)

	gene	UniProt	supporting neighbours	confidence
▸	BACE1	P56817	18/20	0.85

▸	BACE2	Q9Y5Z0	8/20	0.85

▸	CTSD	P07339	1/20	0.56

▸	APP	P05067	1/20	0.50

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
Water SCHEMBL18187499	1.00	BACE1 (0.85)	BACE1BACE2CTSDAPP
Water SCHEMBL18187500	1.00	BACE1 (0.85)	BACE1BACE2CTSDAPP
SCHEMBL18187503	1.00	BACE1 (0.85)	BACE1BACE2CTSDAPP
SCHEMBL18187501	0.94	BACE1 (0.94)	BACE1BACE2CTSDAPP
SCHEMBL18202561	0.92	BACE1 (1.00)	BACE1BACE2CTSDAPP
SCHEMBL18202564	0.92	BACE1 (1.00)	BACE1BACE2CTSDAPP
SCHEMBL21216675	0.92	BACE1 (1.00)	BACE1BACE2CTSDAPP
SCHEMBL18202635	0.92	BACE1 (1.00)	BACE1BACE2CTSDAPP
SCHEMBL18187494	0.92	BACE1 (1.00)	BACE1BACE2CTSDAPP
SCHEMBL11027231	0.87	BACE1 (0.89)	BACE1BACE2CTSD

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
EP-3288949-B1	TETRAHYDROFURANE-FUSED AMINOHYDROTHIAZINE DERIVATIVES WHICH ARE USEFUL IN THE TREATMENT OF ALZHEIMER'S DISEASE	LILLY CO ELI (US)	2019-11-06	—	—	EP	claimed