SCHEMBL13392646

SCHEMBL13392646

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

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ SMN1; SMN2 Q16637 4/20 0.40
▸ CYP3A4 P08684 3/20 0.40
▸ NR1I2 O75469 2/20 0.40
▸ ALDH1A1 P00352 2/20 0.40
▸ NR3C1 P04150 2/20 0.40
▸ PGR P06401 2/20 0.40
▸ NR3C2 P08235 2/20 0.40
▸ AR P10275 2/20 0.40
▸ NR1H4 Q96RI1 2/20 0.40
▸ MAPT P10636 2/20 0.40
▸ CYP2C9 P11712 2/20 0.40
▸ CYP2C19 P33261 2/20 0.40
▸ ESR1 P03372 1/20 0.40
▸ TP53 P04637 1/20 0.40
▸ VDR P11473 1/20 0.40
▸ TSHR P16473 1/20 0.40
▸ RXRA P19793 1/20 0.40
▸ MAPK1 P28482 1/20 0.40
▸ PPARG P37231 1/20 0.40
▸ NR1H2 P55055 1/20 0.40

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
SCHEMBL8575567 0.77 CYP19A1 (0.40) CYP3A4ALDH1A1MAPTCYP2C9CYP2C19
SCHEMBL13392640 0.77 CYP19A1 (0.40) CYP3A4ALDH1A1MAPTCYP2C9CYP2C19
SCHEMBL4185787 0.77 CYP19A1 (0.40) CYP3A4ALDH1A1MAPTCYP2C9CYP2C19
SCHEMBL7104580 0.77 CYP19A1 (0.40) CYP3A4ALDH1A1MAPTCYP2C9CYP2C19
SCHEMBL13392638 0.77 CYP19A1 (0.40) CYP3A4ALDH1A1MAPTCYP2C9CYP2C19
SCHEMBL13392645 0.75 ESR1 (0.39) ALDH1A1MAPTESR1TP53MAPK1
SCHEMBL13853950 0.75 CHRM2 (0.37) ALDH1A1MAPTTP53MAPK1CYP19A1
SCHEMBL13392653 0.75 ESR1 (0.39) ALDH1A1MAPTESR1TP53MAPK1
SCHEMBL4188211 0.75 ESR1 (0.39) ALDH1A1MAPTESR1TP53MAPK1
SCHEMBL13392644 0.75 ESR1 (0.39) ALDH1A1MAPTESR1TP53MAPK1

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 SMN1; SMN2 4757/4885CYP3A4 1018/4885NR1I2 1015/4885
US-20090137828-A1 Synthesis of 1A-Fluoro-25-Hydroxy-16-23E-Diene-26,27-Bishomo-20-Epi-Cholecalciferol CYP24A1, CYP2R1, CYP27B1 SMN1; SMN2 4352/4885CYP3A4 172/4885NR1I2 689/4885
US-20100009949-A1 NOVEL METHOD CYP24A1, CYP2R1, CYP27B1 SMN1; SMN2 4848/4885CYP3A4 1785/4885NR1I2 641/4885
US-20100093675-A1 NOVEL METHOD GC, VDR, CYP24A1 SMN1; SMN2 4812/4885CYP3A4 4138/4885NR1I2 3518/4885

“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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