SCHEMBL15973296

SCHEMBL15973296

C[C@]12CC[C@@H]3c4ccc(C#N)cc4CC[C@H]3[C@@H]1CCC2=O

nearest known ligand 0.71

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
STS P08842 10/20 0.71
HSD17B1 P14061 4/20 0.71
LMNA P02545 2/20 0.71
MAPT P10636 2/20 0.71
ESR1 P03372 2/20 0.71
ESR2 Q92731 2/20 0.71
CYP3A4 P08684 2/20 0.71
CYP19A1 P11511 2/20 0.71
AKR1B10 O60218 1/20 0.71
SHBG P04278 1/20 0.71
CYP1A2 P05177 1/20 0.71
PGR P06401 1/20 0.71
SERPINA6 P08185 1/20 0.71
AR P10275 1/20 0.71
AKR1B1 P15121 1/20 0.71
NFKB1 P19838 1/20 0.71
SLC6A4 P31645 1/20 0.71
OPRM1 P35372 1/20 0.71
SNCA P37840 1/20 0.71
HTR2B P41595 1/20 0.71

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
SCHEMBL13951936 1.00 STS (0.71) STSHSD17B1LMNAMAPTESR1
SCHEMBL9611189 0.88 STS (0.71) STSHSD17B1LMNAMAPTESR1
SCHEMBL9611187 0.87 STS (0.69) STSHSD17B1LMNAMAPTESR1
Estrone SCHEMBL17419460 0.85 HSD17B1 (0.89) STSHSD17B1LMNAMAPTESR1
Estrone SCHEMBL9765070 0.84 HSD17B1 (0.97) STSHSD17B1LMNAMAPTESR1
Estrone SCHEMBL9765071 0.84 HSD17B1 (0.97) STSHSD17B1LMNAMAPTESR1
SCHEMBL16782654 0.84 STS (0.67) STSHSD17B1LMNAMAPTESR1
SCHEMBL217968 0.83 HSD17B1 (0.76) STSHSD17B1LMNAMAPTESR1
Estrone SCHEMBL7831317 0.83 CYP19A1 (1.00) STSHSD17B1LMNAMAPTESR1
Estrone SCHEMBL5028951 0.83 CYP19A1 (1.00) STSHSD17B1LMNAMAPTESR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2958928-B1 ESTRA-1,3,5(10),16-TETRAENE-3-CARBOXAMIDES FOR INHIBITION OF 17.BETA.-HYDROXYSTEROID DEHYDROGENASE (AKR1 C3) Bayer Pharma AG (DE) 2018-03-28 EP disclosed
EP-2958928-B1 ESTRA-1,3,5(10),16-TETRAENE-3-CARBOXAMIDES FOR INHIBITION OF 17.BETA.-HYDROXYSTEROID DEHYDROGENASE (AKR1 C3) Bayer Pharma AG (DE) 2018-03-28 EP disclosed
US-9714266-B2 Estra-1,3,5(10),16-tetraene-3-carboxamides for inhibition of 17.beta.-hydroxysteroid dehydrogenase (AKR1C3) BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2017-07-25 US disclosed
US-9714266-B2 Estra-1,3,5(10),16-tetraene-3-carboxamides for inhibition of 17.beta.-hydroxysteroid dehydrogenase (AKR1C3) BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2017-07-25 US disclosed
US-9714266-B2 Estra-1,3,5(10),16-tetraene-3-carboxamides for inhibition of 17.beta.-hydroxysteroid dehydrogenase (AKR1C3) BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2017-07-25 US disclosed
US-20160024142-A1 ESTRA-1,3,5(10),16-TETRAENE-3-CARBOXAMIDES FOR INHIBITION OF 17.BETA.-HYDROXYSTEROID DEHYDROGENASE (AKR1 C3) BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2016-01-28 US disclosed
US-20160024142-A1 ESTRA-1,3,5(10),16-TETRAENE-3-CARBOXAMIDES FOR INHIBITION OF 17.BETA.-HYDROXYSTEROID DEHYDROGENASE (AKR1 C3) BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2016-01-28 US disclosed
US-20160024142-A1 ESTRA-1,3,5(10),16-TETRAENE-3-CARBOXAMIDES FOR INHIBITION OF 17.BETA.-HYDROXYSTEROID DEHYDROGENASE (AKR1 C3) BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2016-01-28 US disclosed
EP-2958928-A1 ESTRA-1,3,5(10),16-TETRAENE-3-CARBOXAMIDES FOR INHIBITION OF 17.BETA.-HYDROXYSTEROID DEHYDROGENASE (AKR1 C3) Bayer Pharma Aktiengesellschaft (DE) 2015-12-30 EP disclosed
WO-2014128108-A1 ESTRA-1,3,5(10),16-TETRAENE-3-CARBOXAMIDES FOR INHIBITION OF 17.BETA.-HYDROXYSTEROID DEHYDROGENASE (AKR1 C3) BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2014-08-28 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-20160024142-A1 ESTRA-1,3,5(10),16-TETRAENE-3-CARBOXAMIDES FOR INHIBITION OF 17.BETA.-HYDROXYSTEROID DEHYDROGENASE (AKR1 C3) AKR1C3, AKR1A1, AKR1C1 STS 111/4885HSD17B1 12/4885LMNA 2202/4885

“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.