SCHEMBL2079902

SCHEMBL2079902

CCC(O)(CC)COc1ccc(C(CC)(CC)c2cc3ccc(C(=O)NC(C)C(=O)O)cc3s2)cc1C

nearest known ligand 0.49

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
VDR P11473 11/20 0.49
HDAC3 O15379 4/20 0.47
HDAC6 Q9UBN7 3/20 0.47
TAS1R3 Q7RTX0 3/20 0.38
TAS1R1 Q7RTX1 3/20 0.38
MRGPRX4 Q96LA9 1/20 0.38

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
SCHEMBL12779020 1.00 VDR (0.49) VDRHDAC3HDAC6TAS1R3TAS1R1
SCHEMBL13708936 1.00 VDR (0.49) VDRHDAC3HDAC6TAS1R3TAS1R1
SCHEMBL2081178 0.93 HDAC3 (0.47) VDRHDAC3HDAC6TAS1R3TAS1R1
SCHEMBL12779016 0.93 HDAC3 (0.47) VDRHDAC3HDAC6TAS1R3TAS1R1
SCHEMBL12779024 0.93 HDAC3 (0.47) VDRHDAC3HDAC6TAS1R3TAS1R1
SCHEMBL2081305 0.86 HDAC3 (0.52) VDRHDAC3HDAC6MRGPRX4
SCHEMBL2085263 0.85 HDAC3 (0.48) VDRHDAC3HDAC6MRGPRX4
SCHEMBL2082464 0.85 HDAC3 (0.53) VDRHDAC3HDAC6
SCHEMBL14445532 0.85 HDAC3 (0.52) VDRHDAC3HDAC6
SCHEMBL12778867 0.85 HDAC3 (0.52) VDRHDAC3HDAC6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7897789-B2 Vitamin D receptor modulators ELI LILLY AND COMPANY (US) 2011-03-01 US disclosed
US-7897789-B2 Vitamin D receptor modulators ELI LILLY AND COMPANY (US) 2011-03-01 US disclosed
US-7897789-B2 Vitamin D receptor modulators ELI LILLY AND COMPANY (US) 2011-03-01 US disclosed
US-20100076065-A1 VITAMIN D RECEPTOR MODULATORS LU JIANLIANG 2010-03-25 US disclosed
US-20100076065-A1 VITAMIN D RECEPTOR MODULATORS LU JIANLIANG 2010-03-25 US disclosed
US-20100076065-A1 VITAMIN D RECEPTOR MODULATORS LU JIANLIANG 2010-03-25 US disclosed
US-7582775-B2 Vitamin D receptor modulators ELI LILLY AND COMPANY (US) 2009-09-01 US disclosed
US-7582775-B2 Vitamin D receptor modulators ELI LILLY AND COMPANY (US) 2009-09-01 US disclosed
US-7582775-B2 Vitamin D receptor modulators ELI LILLY AND COMPANY (US) 2009-09-01 US disclosed
EP-1687292-B1 VITAMIN D RECEPTOR MODULATORS LILLY CO ELI (US) 2007-08-22 EP disclosed
US-20070149810-A1 Vitamin d receptor modulators ELI LILLY AND COMPANY (US) 2007-06-28 US disclosed
US-20070149810-A1 Vitamin d receptor modulators ELI LILLY AND COMPANY (US) 2007-06-28 US disclosed
US-20070149810-A1 Vitamin d receptor modulators ELI LILLY AND COMPANY (US) 2007-06-28 US disclosed
EP-1687292-A2 VITAMIN D RECEPTOR MODULATORS ELI LILLY AND COMPANY (US) 2006-08-09 EP disclosed
WO-2005051940-A2 VITAMIN D RECEPTOR MODULATORS ELI LILLY AND COMPANY (US) 2005-06-09 WO 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-20100076065-A1 VITAMIN D RECEPTOR MODULATORS VDR, CYP2R1, CYP24A1 VDR 1/4885HDAC3 1738/4885HDAC6 4364/4885
US-20070149810-A1 Vitamin d receptor modulators VDR, CYP2R1, CYP24A1 VDR 1/4885HDAC3 1738/4885HDAC6 4364/4885

“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.