SCHEMBL14005513

SCHEMBL14005513

CC(C)(O)CCC[C@@H](CCC(O)C(C)(C)O)C1CCC2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C

nearest known ligand 0.74

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ VDR P11473 12/20 0.74
▸ NR1I2 O75469 1/20 0.56
▸ ABCB11 O95342 1/20 0.56
▸ GC P02774 1/20 0.56
▸ PGR P06401 1/20 0.56
▸ ADORA3 P0DMS8 1/20 0.56
▸ MAPT P10636 1/20 0.56
▸ RXRA P19793 1/20 0.56
▸ CHRM3 P20309 1/20 0.56
▸ CNR1 P21554 1/20 0.56
▸ SLC6A2 P23975 1/20 0.56
▸ HTR2C P28335 1/20 0.56
▸ MAPK1 P28482 1/20 0.56
▸ AGTR1 P30556 1/20 0.56
▸ SLC6A4 P31645 1/20 0.56
▸ ADRA1A P35348 1/20 0.56
▸ PTGS2 P35354 1/20 0.56
▸ OPRD1 P41143 1/20 0.56
▸ OPRK1 P41145 1/20 0.56
▸ SLC6A3 Q01959 1/20 0.56

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
SCHEMBL13392211 1.00 VDR (0.74) VDRNR1I2ABCB11GCPGR
SCHEMBL13427449 1.00 VDR (0.74) VDRNR1I2ABCB11GCPGR
SCHEMBL14005558 1.00 VDR (0.74) VDRNR1I2ABCB11GCPGR
SCHEMBL14005415 1.00 VDR (0.74) VDRNR1I2ABCB11GCPGR
SCHEMBL14564848 1.00 VDR (0.74) VDRNR1I2ABCB11GCPGR
SCHEMBL14005336 0.95 VDR (0.66) VDR
SCHEMBL3177008 0.94 VDR (0.84) VDRNR1I2ABCB11GCPGR
SCHEMBL13392705 0.94 VDR (0.84) VDRNR1I2ABCB11GCPGR
SCHEMBL13392172 0.94 VDR (0.84) VDRNR1I2ABCB11GCPGR
SCHEMBL14005556 0.90 VDR (0.78) 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 7 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080293647-A1 Combined Use Of Vitamin D Derivatives And Anti-Proliferative Agents For Treating Bladder Cancer BIOXELL S.P.A. (IT) 2008-11-27 — — US disclosed
US-20080293647-A1 Combined Use Of Vitamin D Derivatives And Anti-Proliferative Agents For Treating Bladder Cancer BIOXELL S.P.A. (IT) 2008-11-27 — — US disclosed
US-20080280860-A1 Use of Vitamin D Compounds to Treat Endometriosis BIOXELL S.P.A. (IT) 2008-11-13 — — US disclosed
US-20080280859-A1 GEMINI VITAMIN D3 COMPOUNDS AND METHODS OF USE THEREOF BIOXELL S.P.A. (IT) 2008-11-13 — — US disclosed
US-20080039434-A1 Treatment of Interstitial Cystitis with Vitamin D Compounds BIOXELL S. P.A. (IT) 2008-02-14 — — US disclosed
US-20080039434-A1 Treatment of Interstitial Cystitis with Vitamin D Compounds BIOXELL S. P.A. (IT) 2008-02-14 — — US disclosed
US-20070054887-A1 Methods for treating bladder dysfunction BIOXELL S.P.A (IT) 2007-03-08 — — 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 (5 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-20080280859-A1 GEMINI VITAMIN D3 COMPOUNDS AND METHODS OF USE THEREOF VDR, GC, CYP24A1 VDR 1/4885NR1I2 247/4885ABCB11 2164/4885
US-20080293647-A1 Combined Use Of Vitamin D Derivatives And Anti-Proliferative Agents For Treating Bladder Cancer VDR, CYP24A1, CYP27B1 VDR 1/4885NR1I2 3161/4885ABCB11 2848/4885
US-20080039434-A1 Treatment of Interstitial Cystitis with Vitamin D Compounds VDR, CYP24A1, CYP2R1 VDR 1/4885NR1I2 2071/4885ABCB11 3097/4885
US-20080280860-A1 Use of Vitamin D Compounds to Treat Endometriosis VDR, CYP24A1, CYP2R1 VDR 1/4885NR1I2 355/4885ABCB11 3048/4885
US-20070054887-A1 Methods for treating bladder dysfunction CYP27B1, CYP24A1, VDR VDR 3/4885NR1I2 2080/4885ABCB11 772/4885

“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.

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