SCHEMBL12028973

SCHEMBL12028973

C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)[C@@H](CCCCC(C)(C)O)OC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O

nearest known ligand 0.79

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ VDR P11473 8/20 0.79
▸ MAPT P10636 2/20 0.79
▸ ADORA3 P0DMS8 2/20 0.79
▸ SLC6A2 P23975 2/20 0.79
▸ AGTR1 P30556 2/20 0.79
▸ NR1I2 O75469 1/20 0.79
▸ ABCB11 O95342 1/20 0.79
▸ GC P02774 1/20 0.79
▸ PGR P06401 1/20 0.79
▸ RXRA P19793 1/20 0.79
▸ CHRM3 P20309 1/20 0.79
▸ CNR1 P21554 1/20 0.79
▸ HTR2C P28335 1/20 0.79
▸ MAPK1 P28482 1/20 0.79
▸ SLC6A4 P31645 1/20 0.79
▸ ADRA1A P35348 1/20 0.79
▸ PTGS2 P35354 1/20 0.79
▸ OPRD1 P41143 1/20 0.79
▸ OPRK1 P41145 1/20 0.79
▸ SLC6A3 Q01959 1/20 0.79

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
SCHEMBL5614217 0.95 VDR (0.76) VDRMAPTADORA3SLC6A2AGTR1
SCHEMBL9816725 0.95 VDR (0.76) VDRMAPTADORA3SLC6A2AGTR1
SCHEMBL9816563 0.95 VDR (0.76) VDRMAPTADORA3SLC6A2AGTR1
SCHEMBL29497429 0.94 VDR (0.70) VDRMAPTADORA3SLC6A2AGTR1
Calcitriol SCHEMBL23386523 0.88 VDR (1.00) VDRMAPTADORA3SLC6A2AGTR1
Calcitriol SCHEMBL9048511 0.88 VDR (1.00) VDRMAPTADORA3SLC6A2AGTR1
Calcitriol SCHEMBL11976788 0.88 VDR (1.00) VDRMAPTADORA3SLC6A2AGTR1
Calcitriol SCHEMBL21055106 0.88 VDR (1.00) VDRMAPTADORA3SLC6A2AGTR1
Calcitriol SCHEMBL10034115 0.88 VDR (1.00) VDRMAPTADORA3SLC6A2AGTR1
Calcitriol SCHEMBL15263133 0.88 VDR (1.00) VDRMAPTADORA3SLC6A2AGTR1

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
US-20110306579-A1 METHODS OF NEUROPROTECTION USING NEUROPROTECTIVE STEROIDS AND A VITAMIN D EMORY UNIVERSITY (US) 2011-12-15 — — US disclosed
US-20110306579-A1 METHODS OF NEUROPROTECTION USING NEUROPROTECTIVE STEROIDS AND A VITAMIN D EMORY UNIVERSITY (US) 2011-12-15 — — 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 (1 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-20110306579-A1 METHODS OF NEUROPROTECTION USING NEUROPROTECTIVE STEROIDS AND A VITAMIN D CYP27B1, GAP43, VDR VDR 3/4885MAPT 969/4885ADORA3 916/4885

“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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