SCHEMBL13085586

SCHEMBL13085586

COC(=O)[C@H](Cc1cccc(OC[C@H](F)COc2ccc(Cl)cc2C#N)c1)OC(C)C

nearest known ligand 0.37

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
P2RX3 P56373 1/20 0.35
PPARG P37231 2/20 0.35
PPARA Q07869 2/20 0.35
ANO1 Q5XXA6 1/20 0.35
XDH P47989 1/20 0.35
SLC22A12 Q96S37 1/20 0.35
NPC1 O15118 1/20 0.35
ALDH1A1 P00352 1/20 0.35
RAB9A P51151 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.35

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
SCHEMBL13810963 0.91 XDH (0.38) PPARGPPARAXDHSLC22A12
SCHEMBL2866321 0.91 PPARA (0.42) PPARGPPARAXDHSLC22A12
SCHEMBL4327670 0.91 PPARA (0.42) PPARGPPARAXDHSLC22A12
SCHEMBL4339362 0.91 PPARA (0.42) PPARGPPARAXDHSLC22A12
SCHEMBL27705612 0.90 PPARA (0.37) PPARGPPARAXDHSLC22A12NPC1
SCHEMBL2859483 0.90 PPARA (0.37) PPARGPPARAXDHSLC22A12NPC1
SCHEMBL6014012 0.90 PPARA (0.37) PPARGPPARAXDHSLC22A12NPC1
Water SCHEMBL2868338 0.90 PPARA (0.37) PPARGPPARAXDHSLC22A12NPC1
Water SCHEMBL2865400 0.90 PPARA (0.37) PPARGPPARAXDHSLC22A12NPC1
SCHEMBL13085675 0.86 NOS2 (0.36) XDHSLC22A12

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 6 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7816405-B2 Calcium bis [(2S)-3-[3-[(2S)-3-(4-chloro-2-cyanophenoxy)-2-fluoropropoxy]phenyl ]-2-isopropoxypropionate] and intermediate thereof EISAI R&D MANAGEMENT CO., LTD. (JP) 2010-10-19 US disclosed
US-7816405-B2 Calcium bis [(2S)-3-[3-[(2S)-3-(4-chloro-2-cyanophenoxy)-2-fluoropropoxy]phenyl ]-2-isopropoxypropionate] and intermediate thereof EISAI R&D MANAGEMENT CO., LTD. (JP) 2010-10-19 US disclosed
US-20090069591-A1 Calcium Bis [ (2S) -3- [3-[ (2S) -3- (4-Chloro-2-Cyanophenoxy) -2- Fluoropropoxy]Phenyl] -2- Isopropoxypropionate] and Intermediate Thereof EISAI R & D MANAGEMENT CO., LTD. (JP) 2009-03-12 US disclosed
US-20090069591-A1 Calcium Bis [ (2S) -3- [3-[ (2S) -3- (4-Chloro-2-Cyanophenoxy) -2- Fluoropropoxy]Phenyl] -2- Isopropoxypropionate] and Intermediate Thereof EISAI R & D MANAGEMENT CO., LTD. (JP) 2009-03-12 US disclosed
US-20070117866-A1 Calcium bis [ (2S) - 3- [3-[ (2S) -3- (4-chloro-2-cyanophenoxy) -2- fluoropropoxy]phenyl ]-2-isopropoxypropionate] and intermediate thereof EISAI CO., LTD. (JP) 2007-05-24 US disclosed
US-20070117866-A1 Calcium bis [ (2S) - 3- [3-[ (2S) -3- (4-chloro-2-cyanophenoxy) -2- fluoropropoxy]phenyl ]-2-isopropoxypropionate] and intermediate thereof EISAI CO., LTD. (JP) 2007-05-24 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 (2 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.

PatentTitleText reads most aboutPredicted target · text-rank
US-20090069591-A1 Calcium Bis [ (2S) -3- [3-[ (2S) -3- (4-Chloro-2-Cyanophenoxy) -2- Fluoropropoxy]Phenyl] -2- Isopropoxypropionate] and Intermediate Thereof CA2, CACNA1A, CACNA1C P2RX3 183/4885PPARG 3388/4885PPARA 3168/4885
US-20070117866-A1 Calcium bis [ (2S) - 3- [3-[ (2S) -3- (4-chloro-2-cyanophenoxy) -2- fluoropropoxy]phenyl ]-2-isopropoxypropionate] and intermediate thereof CA2, CACNA1A, CACNA1C P2RX3 183/4885PPARG 3388/4885PPARA 3168/4885

“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.