SCHEMBL23715950

SCHEMBL23715950

CNNOc1ccc(C#N)c(C)c1

nearest known ligand 0.46

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
AR P10275 11/20 0.45
MRGPRX4 Q96LA9 1/20 0.41
TSHR P16473 1/20 0.39
SLC22A12 Q96S37 1/20 0.36
ESRRA P11474 1/20 0.34
S1PR3 Q99500 1/20 0.34
ABCG2 Q9UNQ0 1/20 0.33
PGR P06401 1/20 0.33
S1PR1 P21453 1/20 0.33

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
SCHEMBL23716218 0.78 RECQL (0.36) TSHRSLC22A12
SCHEMBL509379 0.77 AR (0.50) ARMRGPRX4TSHRPGR
SCHEMBL23716174 0.76 AR (0.44) AR
SCHEMBL25680960 0.76 AR (0.44) ARMRGPRX4TSHRSLC22A12ESRRA
SCHEMBL6946306 0.75 AR (0.47) ARMRGPRX4PGR
SCHEMBL23716298 0.74 CYP1A2 (0.45) ARS1PR3S1PR1
SCHEMBL6110658 0.74 AR (0.43) ARMRGPRX4TSHRSLC22A12ESRRA
SCHEMBL16255446 0.73 MRGPRX4 (0.51) ARMRGPRX4TSHR
SCHEMBL24074650 0.73 AR (0.46) ARMRGPRX4TSHR
SCHEMBL17623897 0.71 AR (0.53) ARMRGPRX4TSHR

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.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3209732-B1 SPHINGOSINE-1-PHOSPATE RECEPTOR MODULATORS FOR TREATMENT OF CARDIOPULMONARY DISORDERS SCRIPPS RESEARCH INST (US) 2021-08-04 EP disclosed