SCHEMBL349980

COP(=O)(OC1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1O)OP(=O)(OP(=O)([O-])O)OP(=O)(OC)O[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.COP(=O)(OC1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1O)OP(=O)(OP(=O)([O-])O)OP(=O)(OC)O[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.COP(=O)(OC1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1O)OP(=O)(OP(=O)([O-])O)OP(=O)(OC)O[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.COP(=O)(OC1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1O)OP(=O)(OP(=O)([O-])O)OP(=O)(OC)O[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.[Na+].[Na+].[Na+].[Na+]

nearest known ligand 0.59

Known targets — ChEMBL curated mechanism

ABCC8 ACE ADORA1 ADORA2A ADORA2B ADORA3 ALDH5A1 ALOX5 ALOX5AP ATP4A ATP4B BRAF CA1 CA12 CA2 CA4 CYSLTR1 DHFR DPEP1 EDNRA EDNRB ESR2 F10 FDPS FGF1 GABBR1 GABBR2 GABRA1 GABRA2 GABRA3 GABRA4 GABRA5 GABRA6 GABRB1 GABRB2 GABRB3 GABRD GABRE GABRG1 GABRG2 GABRG3 GABRP GABRQ GART GNRHR GSC1 HMGCR IMPDH1 IMPDH2 KCNJ11 LY96 NOD2 NR3C1 NS3 NS4A NS5b P2RY1 P2RY12 P2RY2 P2RY4 P2RY6 PBP2X PDE3A PDE3B PDE4A PDE4B PDE4C PDE4D PDK1 PDK2 PDK3 PDK4 PPARG PPAT PTGIR PTGS1 PTGS2 RAF1 RYR1 RYR3 SCN10A SCN11A SCN1A SCN2A SCN3A SCN4A SCN5A SCN7A SCN8A SCN9A SERPINC1 SLC12A1 SLC12A3 SYK THRA THRB TLR3 TLR4 TLR9 TUBA1A TUBA1B TUBA1C TUBA3C TUBA3E TUBA4A TUBB TUBB1 TUBB2A TUBB2B TUBB3 TUBB4A TUBB4B TUBB6 TUBB8 TYMS VKORC1 XDH bla blaIMP-1 blaOXA-33 blaOXA-58 blaT-3 blaT-4 blaT-5 blaT-6 dacA dacB dacC folA folP folP1 ftsI fusA gag gyrA gyrB mecA mrcA mrcB mrdA pbp1a pbp1b pbp2 pbp2a pbp2b pbp3 pbp4 pbpA pbpB pbpC pbpF pol ponB 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 rpoA rpoB rpoC rpoZ 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.

Predicted protein targets (top 7)

	gene	UniProt	supporting neighbours	confidence
▸	P2RY2 known ✓	P41231	12/20	0.59

▸	P2RY4 known ✓	P51582	8/20	0.59

▸	P2RY6 known ✓	Q15077	8/20	0.56

▸	POLB	P06746	1/20	0.41

▸	P2RY14	Q15391	5/20	0.41

▸	TSHR	P16473	1/20	0.40

▸	GLA	P06280	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
SCHEMBL725124	0.92	P2RY2 (0.61)	P2RY2P2RY4P2RY6P2RY14
SCHEMBL2056840	0.77	P2RY2 (0.61)	P2RY2P2RY4P2RY6P2RY14
SCHEMBL30111010	0.76	P2RY2 (0.86)	P2RY2P2RY4P2RY6P2RY14
SCHEMBL29798782	0.76	P2RY2 (0.86)	P2RY2P2RY4P2RY6P2RY14
Denufosol SCHEMBL29366605	0.74	P2RY2 (1.00)	P2RY2P2RY4P2RY6POLBTSHR
Denufosol SCHEMBL24414847	0.72	P2RY2 (1.00)	P2RY2P2RY4P2RY6
Denufosol SCHEMBL15108954	0.72	P2RY2 (1.00)	P2RY2P2RY4P2RY6
Denufosol SCHEMBL22127329	0.72	P2RY2 (1.00)	P2RY2P2RY4P2RY6
Denufosol SCHEMBL30480354	0.72	P2RY2 (1.00)	P2RY2P2RY4P2RY6
Uridine SCHEMBL18249683	0.72	P2RY2 (0.71)	P2RY2P2RY4P2RY6POLBP2RY14

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
US-20120015999-A1	FORMULATIONS OF (R)-1-(2,2-DIFLUOROBENZO[D] [1,3] DIOXOL-5-YL)-N-(1-(2,3-DIHYDROXYPROPYL)-6-FLUORO-2-(1-HYDROXY-2-METHYLPROPAN-2-YL)-1H-INDOL-5-YL)CYCLOPROPANECARBOXAMIDE	VERTEX PHARMACEUTICALS INCORPORATED (US)	2012-01-19	—	—	US	disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

Patent	Title	Text reads most about	Predicted target · text-rank
US-20120015999-A1	FORMULATIONS OF (R)-1-(2,2-DIFLUOROBENZO[D] [1,3] DIOXOL-5-YL)-N-(1-(2,3-DIHYDROXYPROPYL)-6-FLUORO-2-(1-HYDROXY-2-METHYLPROPAN-2-YL)-1H-INDOL-5-YL)CYCLOPROPANECARBOXAMIDE	HTR1A, HTR1D, HTR1B	P2RY2 33/4885P2RY4 67/4885P2RY6 58/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.