SCHEMBL4815685

SCHEMBL4815685

C[C@]12CCC(=O)C=C1C[C@@H](C(=O)C=O)[C@@H]1C2=CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)O

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NR3C1 P04150 4/20 0.41
TDP1 Q9NUW8 3/20 0.39
MEN1 O00255 1/20 0.39
KMT2A Q03164 1/20 0.39
AR P10275 5/20 0.37
PGR P06401 2/20 0.36
LMNA P02545 2/20 0.36
PDE4D Q08499 1/20 0.36
CYP19A1 P11511 3/20 0.36
NR3C2 P08235 1/20 0.33
FNTA P49354 1/20 0.33
FNTB P49356 1/20 0.33
SMN1; SMN2 Q16637 2/20 0.32
HIF1A Q16665 2/20 0.32
HSD17B10 Q99714 2/20 0.32
SHBG P04278 1/20 0.32
SERPINA6 P08185 1/20 0.32
CYP3A4 P08684 1/20 0.32
BLM P54132 1/20 0.32
PMP22 Q01453 1/20 0.32

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
SCHEMBL4818715 1.00 NR3C1 (0.41) NR3C1TDP1MEN1KMT2AAR
SCHEMBL5393545 1.00 NR3C1 (0.41) NR3C1TDP1MEN1KMT2AAR
SCHEMBL4818843 0.91 NR3C1 (0.43) NR3C1TDP1MEN1KMT2AAR
SCHEMBL4818856 0.91 NR3C1 (0.43) NR3C1TDP1MEN1KMT2AAR
SCHEMBL4819437 0.91 NR3C1 (0.41) NR3C1TDP1MEN1KMT2AAR
SCHEMBL4814927 0.91 NR3C1 (0.41) NR3C1TDP1MEN1KMT2AAR
SCHEMBL4255031 0.89 NR3C1 (0.44) NR3C1TDP1MEN1KMT2AAR
SCHEMBL4822515 0.89 NR3C1 (0.44) NR3C1TDP1MEN1KMT2AAR
SCHEMBL4982043 0.89 NR3C1 (0.44) NR3C1TDP1MEN1KMT2AAR
SCHEMBL4981552 0.89 NR3C1 (0.44) NR3C1TDP1MEN1KMT2AAR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1487859-A2 PROCESS TO PREPARE EPLERENONE PHARMACIA & UPJOHN COMPANY (US) 2004-12-22 EP claimed
US-20030232981-A1 Contacting a Delta 3,5-3-enol ether of formula (alkyl enol ether) with a hydride abstractor and an alcohol PHARMACIA & UPJOHN COMPANY 2003-12-18 US claimed
WO-2003082895-A2 PROCESS TO PREPARE EPLERENONE PHARMACIA & UPJOHN COMPANY (US) 2003-10-09 WO claimed
US-7417140-B2 17 beta -Hydroxy-7 alpha -(2'-hydroperoxy-2'-methoxyacetyl)pregna-4,9(11)-dien-3-one-21-carboxylic acid, gamma -lactone chemical intermediate useful to prepare eplerenone a hypotensive agent, useful for treating congestive heart failure PFIZER INC. (US) 2008-08-26 US disclosed
US-7414127-B2 used to prepare eplerenone; intermediates PFIZER INC. (US) 2008-08-19 US disclosed
EP-1487859-B1 PROCESS TO PREPARE EPLERENONE PHARMACIA & UPJOHN CO LLC (US) 2008-08-13 EP disclosed
US-7411062-B2 17-Beta -hydroxy-7-alpha-(2'-oxoacetyl or alkanoylcarbonyl)-pregna-4,9(11)-dien-3-one-21-carboxylic acid, gamma -lactone; intermediate for preparing eplerenone PFIZER INC. (US) 2008-08-12 US disclosed
US-7235655-B2 Contacting a Delta 3,5-3-enol ether of formula (alkyl enol ether) with a hydride abstractor and an alcohol PHARMACIA & UPJOHN COMPANY (US) 2007-06-26 US disclosed
US-20070129332-A1 Processes to prepare eplerenone PHARMACIA & UPJOHN COMPANY 2007-06-07 US disclosed
US-20070123704-A1 17-Beta -hydroxy-7-alpha-(2'-oxoacetyl or alkanoylcarbonyl)-pregna-4,9(11)-dien-3-one-21-carboxylic acid, gamma -lactone; intermediate for preparing eplerenone PHARMACIA & UPJOHN COMPANY 2007-05-31 US disclosed
US-20070117780-A1 17 beta -Hydroxy-7 alpha -(2'-hydroperoxy-2'-methoxyacetyl)pregna-4,9(11)-dien-3-one-21-carboxylic acid, gamma -lactone chemical intermediate useful to prepare eplerenone a hypotensive agent, useful for treating congestive heart failure PHARMACIA & UPJOHN COMPANY 2007-05-24 US disclosed
US-20070106072-A1 7a-Furyl or thienyl-substituted steroid compounds PHARMACIA & UPJOHN COMPANY 2007-05-10 US disclosed
US-20070100140-A1 used to prepare eplerenone; intermediates PHARMACIA & UPJOHN COMPANY 2007-05-03 US disclosed
US-7112670-B2 intermediates to produce the pharmaceutically useful compound eplerenone PHARMACIA CORPORATION (US) 2006-09-26 US disclosed
US-20040127702-A1 intermediates to produce the pharmaceutically useful compound eplerenone PHARMACIA CORPORATION 2004-07-01 US disclosed
US-20030232981-A1 Contacting a Delta 3,5-3-enol ether of formula (alkyl enol ether) with a hydride abstractor and an alcohol PHARMACIA & UPJOHN COMPANY 2003-12-18 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 (7 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-20070100140-A1 used to prepare eplerenone; intermediates CYP11B2, CYP11B1, HSD17B7 NR3C1 74/4885TDP1 4790/4885MEN1 778/4885
US-20070117780-A1 17 beta -Hydroxy-7 alpha -(2'-hydroperoxy-2'-methoxyacetyl)pregna-4,9(11)-dien-3-one-21-carboxylic acid, gamma -lactone chemical intermediate useful to prepare eplerenone a hypotensive agent, useful for treating congestive heart failure HSD17B7, HSD11B1, HSD11B2 NR3C1 65/4885TDP1 4871/4885MEN1 2357/4885
US-20070123704-A1 17-Beta -hydroxy-7-alpha-(2'-oxoacetyl or alkanoylcarbonyl)-pregna-4,9(11)-dien-3-one-21-carboxylic acid, gamma -lactone; intermediate for preparing eplerenone HSD17B7, HSD11B1, HSD17B11 NR3C1 43/4885TDP1 4866/4885MEN1 1434/4885
US-20040127702-A1 intermediates to produce the pharmaceutically useful compound eplerenone HSD17B7, CYP11B1, CYP17A1 NR3C1 54/4885TDP1 4837/4885MEN1 277/4885
US-20070106072-A1 7a-Furyl or thienyl-substituted steroid compounds NR3C2, HSD17B7, CYP11B1 NR3C1 18/4885TDP1 4681/4885MEN1 515/4885
US-20030232981-A1 Contacting a Delta 3,5-3-enol ether of formula (alkyl enol ether) with a hydride abstractor and an alcohol NR3C2, HSD3B2, HSD11B2 NR3C1 19/4885TDP1 4733/4885MEN1 664/4885
US-20070129332-A1 Processes to prepare eplerenone HSD17B7, CYP11B2, CYP4A11 NR3C1 71/4885TDP1 4727/4885MEN1 954/4885

“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.