SCHEMBL7104580

SCHEMBL7104580

C/C=C1/CC[C@H]2[C@@H](OC(C)=O)CCC[C@]12C

nearest known ligand 0.40

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
▸ CYP19A1 P11511 15/20 0.40
▸ CYP3A4 P08684 1/20 0.34
▸ CYP2C9 P11712 1/20 0.34
▸ CYP2C19 P33261 1/20 0.34
▸ TDP1 Q9NUW8 1/20 0.34
▸ ALDH1A1 P00352 1/20 0.34
▸ TP53 P04637 1/20 0.34
▸ MAPT P10636 1/20 0.34
▸ MAPK1 P28482 1/20 0.34
▸ GRIN1 Q05586 1/20 0.34
▸ GRIN2B Q13224 1/20 0.34

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
SCHEMBL4185787 1.00 CYP19A1 (0.40) CYP19A1CYP3A4CYP2C9CYP2C19TDP1
SCHEMBL8575567 1.00 CYP19A1 (0.40) CYP19A1CYP3A4CYP2C9CYP2C19TDP1
SCHEMBL13392640 1.00 CYP19A1 (0.40) CYP19A1CYP3A4CYP2C9CYP2C19TDP1
SCHEMBL13392638 1.00 CYP19A1 (0.40) CYP19A1CYP3A4CYP2C9CYP2C19TDP1
Acetic Acid SCHEMBL8575569 0.77 GRIN1 (0.37) CYP19A1GRIN1GRIN2B
SCHEMBL13392646 0.77 SMN1; SMN2 (0.40) CYP19A1CYP3A4CYP2C9CYP2C19TDP1
SCHEMBL13392644 0.76 ESR1 (0.39) CYP19A1ALDH1A1TP53MAPTMAPK1
SCHEMBL13392653 0.76 ESR1 (0.39) CYP19A1ALDH1A1TP53MAPTMAPK1
SCHEMBL4188211 0.76 ESR1 (0.39) CYP19A1ALDH1A1TP53MAPTMAPK1
SCHEMBL13853950 0.76 CHRM2 (0.37) 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 9 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-20100069339-A1 NOVEL METHOD OF TREATMENT OF MALE SUB-FERTILITY BIOXELL S.P.A. (IT) 2010-03-18 — — 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-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
EP-0796843-B1 1,25-dihydroxy-16,22,23-trisdehydro-cholecalciferol derivatives HOFFMANN LA ROCHE (CH) 2003-05-21 — — EP disclosed
US-5830885-A BIOLOGICAL ANTIGROWTH AGENT THE JOHNS HOPKINS UNIVERSITY (US) 1998-11-03 — — US disclosed
EP-0796843-A2 1,25-dihydroxy-16,22,23-trisdehydro-cholecalciferol derivatives F. HOFFMANN-LA ROCHE AG (CH) 1997-09-24 — — EP 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 (3 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 CYP19A1 25/4885CYP3A4 1018/4885CYP2C9 2219/4885
US-20090137828-A1 Synthesis of 1A-Fluoro-25-Hydroxy-16-23E-Diene-26,27-Bishomo-20-Epi-Cholecalciferol CYP24A1, CYP2R1, CYP27B1 CYP19A1 31/4885CYP3A4 172/4885CYP2C9 209/4885
US-20100093675-A1 NOVEL METHOD GC, VDR, CYP24A1 CYP19A1 2283/4885CYP3A4 4138/4885CYP2C9 3885/4885

“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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