SCHEMBL4660773

SCHEMBL4660773

C[C@]12CCC(=O)CC1C(C#N)C[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12

nearest known ligand 0.60

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP19A1 P11511 8/20 0.60
AKR1B10 O60218 2/20 0.60
AKR1B1 P15121 2/20 0.60
OR51E2 Q9H255 1/20 0.60
SHBG P04278 3/20 0.46
GPBAR1 Q8TDU6 4/20 0.45
LMNA P02545 3/20 0.45
CYP3A4 P08684 3/20 0.45
MEN1 O00255 3/20 0.45
KMT2A Q03164 3/20 0.45
SERPINA6 P08185 2/20 0.45
MAPK1 P28482 1/20 0.45
HSD17B3 P37058 1/20 0.45
PMP22 Q01453 1/20 0.45
G6PD P11413 1/20 0.45
CYP2D6 P10635 1/20 0.45
TSHR P16473 1/20 0.45
NFKB1 P19838 1/20 0.45
CYP2C19 P33261 1/20 0.45
ATP1A1 P05023 1/20 0.45

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
SCHEMBL4660767 1.00 CYP19A1 (0.60) CYP19A1AKR1B10AKR1B1OR51E2SHBG
SCHEMBL4342629 0.89 CYP19A1 (0.58) CYP19A1AKR1B10AKR1B1OR51E2SHBG
SCHEMBL4342636 0.89 CYP19A1 (0.58) CYP19A1AKR1B10AKR1B1OR51E2SHBG
SCHEMBL17333639 0.83 CYP19A1 (0.64) CYP19A1AKR1B10AKR1B1OR51E2SHBG
SCHEMBL21265466 0.83 CYP19A1 (0.64) CYP19A1AKR1B10AKR1B1OR51E2SHBG
SCHEMBL23221125 0.83 CYP19A1 (0.64) CYP19A1AKR1B10AKR1B1OR51E2SHBG
SCHEMBL21265421 0.83 CYP19A1 (0.64) CYP19A1AKR1B10AKR1B1OR51E2SHBG
SCHEMBL22647782 0.83 CYP19A1 (0.64) CYP19A1AKR1B10AKR1B1OR51E2SHBG
SCHEMBL17333675 0.83 CYP19A1 (0.64) CYP19A1AKR1B10AKR1B1OR51E2SHBG
SCHEMBL24871027 0.83 CYP19A1 (0.64) CYP19A1AKR1B10AKR1B1OR51E2SHBG

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8609644-B2 Amino derivatives of androstanes and androstenes as medicaments for cardiovascular disorders SIGMA-TAU INDUSTRIE FARMACEUTICHE RIUNITE S.P.A. (IT) 2013-12-17 US disclosed
EP-2004668-B1 AMINO DERIVATIVES OF ANDROSTANES AND ANDROSTENES AS MEDICAMENTS FOR CARDIOVASCULAR DISORDERS SIGMA TAU IND FARMACEUTI (IT) 2013-03-13 EP disclosed
US-20110053902-A1 AMINO DERIVATIVES OF ANDROSTANES AND ANDROSTENES AS MEDICAMENTS FOR CARDIOVASCULAR DISORDERS SIGMA-TAU INDUSTRIE FARMACEUTICHE RIUNITE S.P.A. (IT) 2011-03-03 US disclosed
EP-2004668-A2 AMINO DERIVATIVES OF ANDROSTANES AND ANDROSTENES AS MEDICAMENTS FOR CARDIOVASCULAR DISORDERS SIGMA-TAU Industrie Farmaceutiche Riunite S.p.A. (IT) 2008-12-24 EP disclosed
WO-2007118832-A2 AMINO DERIVATIVES OF ANDROSTANES AND ANDROSTENES AS MEDICAMENTS FOR CARDIOVASCULAR DISORDERS SIGMA-TAU INDUSTRIE FARMACEUTICHE RIUNITE S.P.A. (IT) 2007-10-25 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 (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-20110053902-A1 AMINO DERIVATIVES OF ANDROSTANES AND ANDROSTENES AS MEDICAMENTS FOR CARDIOVASCULAR DISORDERS PKD1, ATP1A2, ATP1A1 CYP19A1 27/4885AKR1B10 44/4885AKR1B1 37/4885

“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.