SCHEMBL13085571

SCHEMBL13085571

CS(=O)(=O)OC[C@H](F)COc1ccc(Cl)cc1C#N

nearest known ligand 0.39

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
TRPV4 Q9HBA0 3/20 0.39
SLC22A12 Q96S37 3/20 0.39
EPAS1 Q99814 2/20 0.39
PTGDR2 Q9Y5Y4 6/20 0.39
FPR2 P25090 1/20 0.38
PROKR1 Q8TCW9 1/20 0.38
NOS2 P35228 1/20 0.38
VEGFA P15692 1/20 0.38
MRGPRX4 Q96LA9 1/20 0.37
XDH P47989 1/20 0.36

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
SCHEMBL13085564 0.82 NOS2 (0.45) SLC22A12NOS2MRGPRX4XDH
SCHEMBL2869391 0.80 TRPV4 (0.41) TRPV4SLC22A12EPAS1PTGDR2NOS2
SCHEMBL2866406 0.79 NOS2 (0.42) TRPV4SLC22A12PTGDR2NOS2MRGPRX4
SCHEMBL2866403 0.79 NOS2 (0.42) TRPV4SLC22A12PTGDR2NOS2MRGPRX4
SCHEMBL2870390 0.77 PTGDR2 (0.41) SLC22A12PTGDR2
SCHEMBL2866312 0.76 NOS2 (0.37) NOS2XDH
SCHEMBL2872603 0.75 MAOB (0.45) NOS2MRGPRX4XDH
SCHEMBL2872601 0.75 MAOB (0.45) NOS2MRGPRX4XDH
SCHEMBL13085570 0.74 NOS2 (0.48) TRPV4SLC22A12NOS2MRGPRX4XDH
SCHEMBL2859487 0.74 NOS2 (0.44) TRPV4PTGDR2NOS2MRGPRX4

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 4 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-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 TRPV4 95/4885SLC22A12 809/4885EPAS1 1937/4885
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 TRPV4 95/4885SLC22A12 809/4885EPAS1 1937/4885

“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.