SCHEMBL4107693

O=C([O-])C[C@H](O)C[C@H](O)CCn1c(-c2ccccc2)nc(-c2ccc(F)cc2)c1-c1ccncn1.O=C([O-])C[C@H](O)C[C@H](O)CCn1c(-c2ccccc2)nc(-c2ccc(F)cc2)c1-c1ccncn1.[Ca+2]

nearest known ligand 0.00

Known targets — ChEMBL curated mechanism

GABBR1 GABBR2 GABRA1 GABRA2 GABRA3 GABRA4 GABRA5 GABRA6 GABRB1 GABRB2 GABRB3 GABRD GABRE GABRG1 GABRG2 GABRG3 GABRP GABRQ GRIN1 GRIN2A GRIN2B GRIN2C GRIN2D GRIN3A GRIN3B HMGCR MMP1 MMP13 MMP7 MMP8 PTGS1 PTGS2 ileS pol 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 None. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

⚠ Novel chemotype — no close known analogue (best Tanimoto < 0.3). Unexplored chemical space relative to ChEMBL.

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
SCHEMBL13694369	0.93	HMGCR (0.52)	—
SCHEMBL4107689	0.92	HMGCR (0.51)	—
SCHEMBL13694346	0.91	HMGCR (0.47)	—
SCHEMBL4977828	0.86	HMGCR (0.53)	—
SCHEMBL14283519	0.86	HMGCR (0.53)	—
SCHEMBL14595549	0.86	HMGCR (0.53)	—
SCHEMBL5518694	0.84	—	—
SCHEMBL14283516	0.82	HMGCR (0.45)	—
SCHEMBL4980328	0.82	HMGCR (0.56)	—
SCHEMBL14591224	0.81	HMGCR (0.45)	—

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-20090227602-A1	COMPOSITIONS AND TREATMENTS FOR INHIBITING KINASE AND/OR HMG-COA REDUCTASE	NUMERATE, INC.	2009-09-10	—	—	US	disclosed
EP-1948168-A2	COMPOSITIONS AND TREATMENTS FOR INHIBITING KINASE AND/OR HMG-COA REDUCTASE	Numerate, Inc (US)	2008-07-30	—	—	EP	disclosed
WO-2007051065-A2	COMPOSITIONS AND TREATMENTS FOR INHIBITING KINASE AND/OR HMG-COA REDUCTASE	NUMERATE, INC. (US)	2007-05-03	—	—	WO	disclosed