SCHEMBL5575682

SCHEMBL5575682

C[C@H](CCCC(=O)c1cccs1)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)[C@H](O)[C@H](O)[C@H]3C)CCC[C@]12C

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
VDR P11473 8/20 0.53
HDAC6 Q9UBN7 4/20 0.52
HDAC3 O15379 3/20 0.52
HDAC2 Q92769 2/20 0.50
MAPT P10636 3/20 0.48
SMN1; SMN2 Q16637 2/20 0.48
SREBF1 P36956 1/20 0.48
MEN1 O00255 3/20 0.47
KMT2A Q03164 3/20 0.47
ALDH1A1 P00352 2/20 0.47
CYP3A4 P08684 2/20 0.47
ALOX15 P16050 2/20 0.47
TDP1 Q9NUW8 1/20 0.47
CDC25A P30304 1/20 0.47
PGR P06401 1/20 0.47
ADORA3 P0DMS8 1/20 0.47
HSPD1 P10809 1/20 0.47
HPGD P15428 1/20 0.47
TBXA2R P21731 1/20 0.47
PTGS1 P23219 1/20 0.47

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
SCHEMBL5576752 0.87 HDAC6 (0.70) VDRHDAC6HDAC3HDAC2
SCHEMBL5576186 0.83 ADORA3 (0.69) VDRMAPTSMN1; SMN2PGRADORA3
SCHEMBL7571453 0.82 VDR (0.57) VDRMAPTSMN1; SMN2MEN1KMT2A
SCHEMBL7571458 0.82 VDR (0.57) VDRMAPTSMN1; SMN2MEN1KMT2A
SCHEMBL5685230 0.78 VDR (0.52) VDRHDAC6HDAC3HDAC2
SCHEMBL5681058 0.78 VDR (0.53) VDRHDAC6HDAC3HDAC2
SCHEMBL5573995 0.78 VDR (0.67) VDRMAPTSMN1; SMN2PGRADORA3
SCHEMBL5575681 0.78 HDAC6 (0.59) VDRHDAC6HDAC3HDAC2
SCHEMBL6035758 0.74 VDR (0.53) VDR
SCHEMBL5572947 0.74 VDR (0.53) 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 8 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1210327-B1 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 AG (DE) 2006-01-18 EP claimed
US-20030149006-A1 New vitamin D derivatives with cyclic substructures in the side chains, process and intermediate products for their production, and the use for the production of pharmaceutical agents STEINMEYER ANDREAS (US) 2003-08-07 US claimed
US-20070093448-A1 Complexes that consist of vitamin D compounds or analogs thereof with a 5Z,7E,10(19)-triene system and methylated derivatives of beta-cyclodextrin SCHERING AG (DE) 2007-04-26 US disclosed
US-7115758-B2 Vitamin D derivatives with cyclic substructures in the side chains, process and intermediate products for their production, and the use for the production of pharmaceutical agents SCHERING AG (DE) 2006-10-03 US disclosed
EP-1210327-B1 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 AG (DE) 2006-01-18 EP disclosed
EP-1362848-A1 Process for the preparation of vitamin D derivatives Schering Aktiengesellschaft (DE) 2003-11-19 EP disclosed
US-20030149006-A1 New vitamin D derivatives with cyclic substructures in the side chains, process and intermediate products for their production, and the use for the production of pharmaceutical agents STEINMEYER ANDREAS (US) 2003-08-07 US disclosed
US-6603031-B1 Active metabolites of vitamin D2 and vitamin D3 and their synthetic derivatives have a proliferation- inhibiting and differentiation-stimulating action on tumor cells and normal cells, SCHERING AKTIENGESELLSCHAFT (DE) 2003-08-05 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-20030149006-A1 New vitamin D derivatives with cyclic substructures in the side chains, process and intermediate products for their production, and the use for the production of pharmaceutical agents CYP24A1, CYP2R1, VDR VDR 3/4885HDAC6 3613/4885HDAC3 2650/4885
US-20070093448-A1 Complexes that consist of vitamin D compounds or analogs thereof with a 5Z,7E,10(19)-triene system and methylated derivatives of beta-cyclodextrin VDR, CYP24A1, CYP2R1 VDR 1/4885HDAC6 2080/4885HDAC3 527/4885

“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.