SCHEMBL3680334

SCHEMBL3680334

CC(=O)/C=C/[C@H]1[C@](C)(O)[C@@H](O)C[C@H]2C(C)(C)CCC[C@@]21C

nearest known ligand 0.47

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
PTPN1 P18031 2/20 0.47
PTPN2 P17706 1/20 0.47
EPAS1 Q99814 3/20 0.36
NFKB1 P19838 1/20 0.36
NFKB2 Q00653 1/20 0.36
RELA Q04206 1/20 0.36
IDO1 P14902 2/20 0.36
HIF1A Q16665 2/20 0.34
UGT2B7 P16662 3/20 0.33
TRPA1 O75762 1/20 0.32
CHRNB2 P17787 1/20 0.32
CHRNB4 P30926 1/20 0.32
CHRNA3 P32297 1/20 0.32
CHRNA4 P43681 1/20 0.32
PLA2G2A P14555 2/20 0.31
TRPM2 O94759 1/20 0.31
NR1H4 Q96RI1 2/20 0.31

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
8-Hydroxy-15,16-Bisnor-11-Labden-13-One SCHEMBL20640825 0.78 PTPN2 (0.55) PTPN1PTPN2EPAS1NFKB1NFKB2
SCHEMBL3681475 0.76 PTPN2 (0.44) PTPN1PTPN2UGT2B7
SCHEMBL20245300 0.74 PTPN2 (0.48) PTPN1PTPN2UGT2B7
SCHEMBL3678939 0.72 PTPN2 (0.41) PTPN1PTPN2EPAS1NFKB1NFKB2
SCHEMBL30200341 0.71 PTPN2 (0.38) PTPN1PTPN2NFKB1HIF1AUGT2B7
SCHEMBL14412297 0.70 IDO1 (0.42) PTPN1PTPN2EPAS1NFKB1NFKB2
SCHEMBL30706319 0.68 PTPN2 (0.43) PTPN1PTPN2UGT2B7
SCHEMBL8731624 0.66 MAPT (0.40) PTPN1PTPN2EPAS1IDO1HIF1A
SCHEMBL24422153 0.64 PTPN1 (1.00) PTPN1PTPN2UGT2B7TRPA1CHRNB2
SCHEMBL18531567 0.62 ALDH1A1 (0.32) PTPN1PTPN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3335140-B1 SYSTEMS, APPARATUS, AND METHODS FOR ANALYZING AND PREDICTING CELLULAR PATHWAYS MASSACHUSETTS INST TECHNOLOGY (US) 2025-02-19 EP disclosed
US-20100112101-A1 BIO-AVAILABILITY/BIO-EFFICACY ENHANCING ACTIVITY OF STEVIA REBAUDIANA AND EXTRACTS AND FRACTIONS AND COMPOUNDS THEREOF LAILA IMPEX (IN) 2010-05-06 US disclosed