SCHEMBL7571453

SCHEMBL7571453

C[C@H](CCCO)[C@H]1CC[C@H]2/C(=C/C=C3/CC(O)C(O)C(O)[C@H]3C)CCC[C@]12C

nearest known ligand 0.62

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
VDR P11473 6/20 0.57
MEN1 O00255 3/20 0.55
KMT2A Q03164 3/20 0.55
ALDH1A1 P00352 2/20 0.55
CYP3A4 P08684 2/20 0.55
MAPT P10636 2/20 0.55
ALOX15 P16050 2/20 0.55
ADORA3 P0DMS8 2/20 0.55
TDP1 Q9NUW8 1/20 0.55
CDC25A P30304 1/20 0.55
PGR P06401 1/20 0.55
HSPD1 P10809 1/20 0.55
HPGD P15428 1/20 0.55
TBXA2R P21731 1/20 0.55
PTGS1 P23219 1/20 0.55
GLRA1 P23415 1/20 0.55
DRD3 P35462 1/20 0.55
HSPE1 P61604 1/20 0.55
SMN1; SMN2 Q16637 1/20 0.55
HSD17B10 Q99714 1/20 0.55

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
SCHEMBL7571458 1.00 VDR (0.57) VDRMEN1KMT2AALDH1A1CYP3A4
SCHEMBL7570677 0.89 VDR (0.63) VDRMEN1KMT2AALDH1A1CYP3A4
SCHEMBL7570689 0.89 VDR (0.63) VDRMEN1KMT2AALDH1A1CYP3A4
SCHEMBL12190440 0.82 VDR (0.65) VDR
SCHEMBL9883779 0.82 VDR (0.65) VDR
SCHEMBL5575682 0.82 VDR (0.53) VDRMEN1KMT2AALDH1A1CYP3A4
SCHEMBL14261171 0.80 VDR (0.79) VDR
SCHEMBL30452668 0.79 VDR (0.79) VDRMAPTADORA3PGRSMN1; SMN2
SCHEMBL14416721 0.78 CYP24A1 (0.77) VDR
SCHEMBL9883791 0.78 CYP24A1 (0.77) VDR

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-1210327-A2 NEW VITAMIN D DERIVATIVES WITH CYCLIC SUBSTRUCTURES IN THE SIDE CHAINS, METHOD AND INTERMEDIATES FOR THEIR PRODUCTION AND THEIR USE IN THE PREPARATION OF MEDICAMENTS Schering Aktiengesellschaft (DE) 2002-06-05 EP disclosed
WO-2001007405-A2 NEW VITAMIN D DERIVATIVES WITH CYCLIC SUBSTRUCTURES IN THE SIDE CHAINS, METHOD AND INTERMEDIATES FOR THEIR PRODUCTION AND THEIR USE IN THE PREPARATION OF MEDICAMENTS SCHERING AKTIENGSELLSCHAFT (DE) 2001-02-01 WO disclosed