SCHEMBL13392645

SCHEMBL13392645

C/C=C1\[C@@H](O)CC2[C@@H](OC(C)=O)CCC[C@]12C

nearest known ligand 0.39

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ ESR1 P03372 1/20 0.39
▸ CYP19A1 P11511 10/20 0.34
▸ CHRM2 P08172 2/20 0.34
▸ CHRM4 P08173 2/20 0.34
▸ CHRM1 P11229 2/20 0.34
▸ CHRM3 P20309 2/20 0.34
▸ METAP2 P50579 1/20 0.31
▸ HSD11B1 P28845 2/20 0.31
▸ ALDH1A1 P00352 1/20 0.31
▸ TP53 P04637 1/20 0.31
▸ MAPT P10636 1/20 0.31
▸ MAPK1 P28482 1/20 0.31
▸ PAX8 Q06710 1/20 0.30

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
SCHEMBL13392653 1.00 ESR1 (0.39) ESR1CYP19A1CHRM2CHRM4CHRM1
SCHEMBL13392644 1.00 ESR1 (0.39) ESR1CYP19A1CHRM2CHRM4CHRM1
SCHEMBL4188211 1.00 ESR1 (0.39) ESR1CYP19A1CHRM2CHRM4CHRM1
SCHEMBL13853950 0.87 CHRM2 (0.37) CYP19A1CHRM2CHRM4CHRM1CHRM3
SCHEMBL13392652 0.82 CYP19A1 (0.34) CYP19A1CHRM2CHRM4CHRM1CHRM3
SCHEMBL20110152 0.77 ESR1 (0.38) ESR1
SCHEMBL15045301 0.76 ESR1 (0.41) ESR1CYP19A1
SCHEMBL13392638 0.76 CYP19A1 (0.40) CYP19A1ALDH1A1TP53MAPTMAPK1
SCHEMBL8575567 0.76 CYP19A1 (0.40) CYP19A1ALDH1A1TP53MAPTMAPK1
SCHEMBL7104580 0.76 CYP19A1 (0.40) CYP19A1ALDH1A1TP53MAPTMAPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100093675-A1 NOVEL METHOD BIOXELL S.P.A. (IT) 2010-04-15 — — US disclosed
US-20100093675-A1 NOVEL METHOD BIOXELL S.P.A. (IT) 2010-04-15 — — US disclosed
US-20100069339-A1 NOVEL METHOD OF TREATMENT OF MALE SUB-FERTILITY BIOXELL S.P.A. (IT) 2010-03-18 — — US disclosed
US-20100069339-A1 NOVEL METHOD OF TREATMENT OF MALE SUB-FERTILITY BIOXELL S.P.A. (IT) 2010-03-18 — — US disclosed
US-20100009949-A1 NOVEL METHOD BIOXELL S.P.A. (IT) 2010-01-14 — — US disclosed
US-20100009949-A1 NOVEL METHOD BIOXELL S.P.A. (IT) 2010-01-14 — — US disclosed
US-20090137828-A1 Synthesis of 1A-Fluoro-25-Hydroxy-16-23E-Diene-26,27-Bishomo-20-Epi-Cholecalciferol BIOXELL S.P.A. (IT) 2009-05-28 — — US disclosed
US-20090137828-A1 Synthesis of 1A-Fluoro-25-Hydroxy-16-23E-Diene-26,27-Bishomo-20-Epi-Cholecalciferol BIOXELL S.P.A. (IT) 2009-05-28 — — US disclosed
WO-2008043857-A2 NOVEL METHOD OF TREATMENT OF MALE SUB-FERTILITY BIOXELL SPA (IT) 2008-04-17 — — WO disclosed
WO-2008034908-A2 USE OF VITAMIN D COMPOUNDS FOR THE PREVENTION OF ADHESIONS BIOXELL SPA (IT) 2008-03-27 — — WO disclosed
WO-2007110109-A1 NOVEL METHOD BIOXELL SPA (IT) 2007-10-04 — — WO disclosed
WO-2007022433-A2 SYNTHESIS OF 1α-FLUORO-25-HYDROXY-16-23E-DIENE-26,27-BISHOMO-20-EPI-CHOLECALCIFEROL BIOXELL S.P.A. (IT) 2007-02-22 — — 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 (4 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-20100069339-A1 NOVEL METHOD OF TREATMENT OF MALE SUB-FERTILITY CYP27B1, CYP2R1, SHBG ESR1 3036/4885CYP19A1 25/4885CHRM2 2878/4885
US-20090137828-A1 Synthesis of 1A-Fluoro-25-Hydroxy-16-23E-Diene-26,27-Bishomo-20-Epi-Cholecalciferol CYP24A1, CYP2R1, CYP27B1 ESR1 352/4885CYP19A1 31/4885CHRM2 4223/4885
US-20100009949-A1 NOVEL METHOD CYP24A1, CYP2R1, CYP27B1 ESR1 382/4885CYP19A1 45/4885CHRM2 3267/4885
US-20100093675-A1 NOVEL METHOD GC, VDR, CYP24A1 ESR1 4365/4885CYP19A1 2283/4885CHRM2 4083/4885

“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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