SCHEMBL3424817

SCHEMBL3424817

C[C@]12C[C@@](O)(O[N+](=O)[O-])[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)O[N+](=O)[O-]

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
STS P08842 8/20 0.48
ESR1 P03372 4/20 0.46
ESR2 Q92731 3/20 0.46
CYP3A4 P08684 2/20 0.46
ABCB11 O95342 2/20 0.46
SLC22A2 O15244 1/20 0.46
NR1I2 O75469 1/20 0.46
NR3C1 P04150 1/20 0.46
SHBG P04278 1/20 0.46
PGR P06401 1/20 0.46
HTR1A P08908 1/20 0.46
ADORA3 P0DMS8 1/20 0.46
AR P10275 1/20 0.46
ADRB3 P13945 1/20 0.46
CYP2B6 P20813 1/20 0.46
TBXA2R P21731 1/20 0.46
UGT1A1 P22309 1/20 0.46
SLC6A2 P23975 1/20 0.46
PDE4A P27815 1/20 0.46
ADORA2A P29274 1/20 0.46

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
SCHEMBL8775965 0.83 STS (0.34) STSESR1ESR2CYP3A4ABCB11
SCHEMBL8776086 0.82 ESR1 (0.54) STSESR1ESR2CYP3A4ABCB11
SCHEMBL6257173 0.80 ESR1 (0.40) STSESR1ESR2CYP3A4ABCB11
SCHEMBL6257864 0.80 ESR1 (0.40) STSESR1ESR2CYP3A4ABCB11
SCHEMBL29198904 0.72 STS (0.69) STSESR1ESR2CYP3A4ABCB11
SCHEMBL29198906 0.72 STS (0.69) STSESR1ESR2CYP3A4ABCB11
SCHEMBL18927078 0.72 STS (0.69) STSESR1ESR2CYP3A4ABCB11
SCHEMBL18919503 0.72 STS (0.69) STSESR1ESR2CYP3A4ABCB11
SCHEMBL30057226 0.72 STS (0.69) STSESR1ESR2CYP3A4ABCB11
SCHEMBL8775974 0.71 STS (0.43) STSESR1ESR2CYP3A4ABCB11

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-0719276-B1 ORALLY ACTIVE DERIVATIVES OF 1,3,5(10)-ESTRATRIENE US HEALTH (US) 1997-11-26 EP claimed
US-5554603-A 11,17-DINITRATES; USE TO ACHIEVE ESTROGENIC EFFECT IN FEMALE MAMMALS THE UNITED STATES OF AMERICA AS REPRESENTED BY THE DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 1996-09-10 US claimed
WO-1995007925-A1 ORALLY ACTIVE DERIVATIVES OF 1,3,5(10)-ESTRATRIENE THE GOVERNMENT OF THE UNITED STATES OF AMERICA, REPRESENTED BY THE SECRETARY OF THE DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 1995-03-23 WO claimed
US-8222237-B2 Progestational 3-(6,6-ethylene-17B-hydroxy-3-oxo-17A-pregna-4-ene-17A-yl)propionic acid G-lactones EVESTRA, INC. (US) 2012-07-17 US disclosed
US-20100137264-A1 PROGESTATIONAL 3-(6,6-ETHYLENE-17B-HYDROXY-3-OXO-17A-PREGNA-4-ENE-17A-YL)PROPIONIC ACID G-LACTONES EVESTRA, INC. 2010-06-03 US disclosed
US-20090269403-A1 ORAL CONTRACEPTIVE DOSAGE FORMS AND METHODS OF MAKING SUCH DOSAGE FORMS EVESTRA, INC. 2009-10-29 US disclosed
EP-0719276-B1 ORALLY ACTIVE DERIVATIVES OF 1,3,5(10)-ESTRATRIENE US HEALTH (US) 1997-11-26 EP disclosed
US-5554603-A 11,17-DINITRATES; USE TO ACHIEVE ESTROGENIC EFFECT IN FEMALE MAMMALS THE UNITED STATES OF AMERICA AS REPRESENTED BY THE DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 1996-09-10 US disclosed
WO-1995007925-A1 ORALLY ACTIVE DERIVATIVES OF 1,3,5(10)-ESTRATRIENE THE GOVERNMENT OF THE UNITED STATES OF AMERICA, REPRESENTED BY THE SECRETARY OF THE DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 1995-03-23 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 (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-20100137264-A1 PROGESTATIONAL 3-(6,6-ETHYLENE-17B-HYDROXY-3-OXO-17A-PREGNA-4-ENE-17A-YL)PROPIONIC ACID G-LACTONES HSD17B11, CYP17A1, NR3C2 STS 337/4885ESR1 40/4885ESR2 32/4885
US-20090269403-A1 ORAL CONTRACEPTIVE DOSAGE FORMS AND METHODS OF MAKING SUCH DOSAGE FORMS SHBG, CYP19A1, PGRMC2 STS 462/4885ESR1 11/4885ESR2 8/4885

“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.