SCHEMBL3750368

SCHEMBL3750368

C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@H]43)[C@@H]1CC[C@@H]2C#N

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 3/20 0.53
▸ CYP2C19 P33261 2/20 0.53
▸ PGR P06401 2/20 0.53
▸ LMNA P02545 2/20 0.53
▸ MAOA P21397 1/20 0.53
▸ OPRK1 P41145 1/20 0.53
▸ CYP1A2 P05177 1/20 0.53
▸ CYP3A4 P08684 1/20 0.53
▸ CYP2C9 P11712 1/20 0.53
▸ HIF1A Q16665 1/20 0.53
▸ ESR1 P03372 3/20 0.51
▸ CHRM2 P08172 2/20 0.51
▸ SLC6A2 P23975 2/20 0.51
▸ SLC6A4 P31645 2/20 0.51
▸ ACHE P22303 1/20 0.51
▸ ADORA3 P0DMS8 1/20 0.47
▸ AR P10275 1/20 0.47
▸ CHRM1 P11229 1/20 0.47
▸ PTGS1 P23219 1/20 0.47
▸ SLC6A3 Q01959 1/20 0.47

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
SCHEMBL27804186 1.00 ALDH1A1 (0.53) ALDH1A1CYP2C19PGRLMNAMAOA
SCHEMBL3739481 0.88 ALDH1A1 (0.58) ALDH1A1CYP2C19PGRLMNAMAOA
SCHEMBL11771163 0.88 ALDH1A1 (0.58) ALDH1A1CYP2C19PGRLMNAMAOA
SCHEMBL4106472 0.82 SLC6A4 (0.54) ALDH1A1CYP2C19PGRLMNAMAOA
SCHEMBL9199648 0.81 ESR1 (0.64) ALDH1A1CYP2C19PGRLMNAMAOA
SCHEMBL22192107 0.81 ESR1 (0.64) ALDH1A1CYP2C19PGRLMNAMAOA
SCHEMBL4210003 0.80 ALDH1A1 (0.69) ALDH1A1CYP2C19PGRLMNACYP1A2
SCHEMBL3744048 0.80 ALDH1A1 (0.69) ALDH1A1CYP2C19PGRLMNACYP1A2
SCHEMBL10089007 0.80 ALDH1A1 (0.69) ALDH1A1CYP2C19PGRLMNACYP1A2
SCHEMBL11511651 0.79 ESR1 (0.58) ALDH1A1CYP2C19PGRLMNAMAOA

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
EP-2170925-B1 17ß -CYANO-19-NOR-ANDROST-4-ENE DERIVATIVE, USE THEREOF AND MEDICAMENTS CONTAINING SAID DERIVATIVE BAYER IP GMBH (DE) 2012-10-24 — — EP claimed
US-8207150-B2 17β-cyano-19-nor-androst-4-ene derivative, its use and medicaments comprising the derivative Bayer Pharma AG (DE) 2012-06-26 — — US claimed
US-20090048217-A1 17Beta-CYANO-19-NOR-ANDROST-4-ENE DERIVATIVE, ITS USE AND MEDICAMENTS COMPRISING THE DERIVATIVE BAYER INTELLECTUAL PROPERTY GMBH (DE) 2009-02-19 — — US claimed
US-8207150-B2 17β-cyano-19-nor-androst-4-ene derivative, its use and medicaments comprising the derivative Bayer Pharma AG (DE) 2012-06-26 — — US disclosed
US-8207150-B2 17β-cyano-19-nor-androst-4-ene derivative, its use and medicaments comprising the derivative Bayer Pharma AG (DE) 2012-06-26 — — US disclosed
US-8207150-B2 17β-cyano-19-nor-androst-4-ene derivative, its use and medicaments comprising the derivative Bayer Pharma AG (DE) 2012-06-26 — — US disclosed
US-20100292184-A1 17BETA-CYANO-19-ANDROST-4-ENE DERIVATIVE, ITS USE AND MEDICAMENTS COMPRISING THE DERIVATIVE BAYER SCHERING PHARMA AG (DE) 2010-11-18 — — US disclosed
US-20090048217-A1 17Beta-CYANO-19-NOR-ANDROST-4-ENE DERIVATIVE, ITS USE AND MEDICAMENTS COMPRISING THE DERIVATIVE BAYER INTELLECTUAL PROPERTY GMBH (DE) 2009-02-19 — — US disclosed
US-20090048217-A1 17Beta-CYANO-19-NOR-ANDROST-4-ENE DERIVATIVE, ITS USE AND MEDICAMENTS COMPRISING THE DERIVATIVE BAYER INTELLECTUAL PROPERTY GMBH (DE) 2009-02-19 — — 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 (2 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-20090048217-A1 17Beta-CYANO-19-NOR-ANDROST-4-ENE DERIVATIVE, ITS USE AND MEDICAMENTS COMPRISING THE DERIVATIVE HSD17B11, HSD17B7, NR5A1 ALDH1A1 678/4885CYP2C19 98/4885PGR 87/4885
US-20100292184-A1 17BETA-CYANO-19-ANDROST-4-ENE DERIVATIVE, ITS USE AND MEDICAMENTS COMPRISING THE DERIVATIVE HSD17B11, HSD17B7, NR5A1 ALDH1A1 1039/4885CYP2C19 114/4885PGR 61/4885

“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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