SCHEMBL16599802

SCHEMBL16599802

COCCOC(=O)N1CCN(c2ccc(COC3COC(Cn4ccnc4)(c4ccccc4Cl)OC3)cc2)CC1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP17A1 P05093 19/20 1.00
CYP21A2 P08686 18/20 1.00
CYP11B1 P15538 17/20 1.00
CYP3A4 P08684 4/20 0.68
CYP19A1 P11511 2/20 0.68
CYP7A1 P22680 1/20 0.68
MEN1 O00255 1/20 0.47
SLC22A1 O15245 1/20 0.47
ABCC4 O15439 1/20 0.47
CYP27B1 O15528 1/20 0.47
CYP26A1 O43174 1/20 0.47
NR1I2 O75469 1/20 0.47
GMNN O75496 1/20 0.47
USP2 O75604 1/20 0.47
ABCB11 O95342 1/20 0.47
ALDH1A1 P00352 1/20 0.47
LMNA P02545 1/20 0.47
NR3C1 P04150 1/20 0.47
CYP1A2 P05177 1/20 0.47
HSP90AA1 P07900 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
SCHEMBL16599805 1.00 CYP17A1 (1.00) CYP17A1CYP21A2CYP11B1CYP3A4CYP19A1
SCHEMBL16608524 1.00 CYP17A1 (1.00) CYP17A1CYP21A2CYP11B1CYP3A4CYP19A1
SCHEMBL18010571 0.92 CYP17A1 (0.87) CYP17A1CYP21A2CYP11B1CYP3A4CYP19A1
SCHEMBL18010572 0.92 CYP17A1 (0.87) CYP17A1CYP21A2CYP11B1CYP3A4CYP19A1
SCHEMBL18026360 0.92 CYP17A1 (0.87) CYP17A1CYP21A2CYP11B1CYP3A4CYP19A1
SCHEMBL16599863 0.90 CYP21A2 (1.00) CYP17A1CYP21A2CYP11B1CYP3A4CYP19A1
SCHEMBL16608221 0.90 CYP21A2 (1.00) CYP17A1CYP21A2CYP11B1CYP3A4CYP19A1
SCHEMBL16599865 0.90 CYP21A2 (1.00) CYP17A1CYP21A2CYP11B1CYP3A4CYP19A1
SCHEMBL16599841 0.87 CYP17A1 (1.00) CYP17A1CYP21A2CYP11B1CYP3A4CYP19A1
SCHEMBL16608508 0.87 CYP17A1 (1.00) CYP17A1CYP21A2CYP11B1CYP3A4CYP19A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20160244436-A1 NOVEL FUNCTIONALIZED 5-(PHENOXYMETHYL)-1,3-DIOXANE ANALOGS EXHIBITING CYTOCHROME P450 INHIBITION AND THEIR METHOD OF USE CORTENDO AB (PUBL) 2016-08-25 US claimed
EP-3049084-A1 NOVEL FUNCTIONALIZED 5-(PHENOXYMETHYL)-1,3-DIOXANE ANALOGS EXHIBITNG CYTOCHROME P450 INHIBITION Cortendo AB (publ) (US) 2016-08-03 EP claimed
WO-2015048311-A1 NOVEL FUNCTIONALIZED 5-(PHENOXYMETHYL)-1,3-DIOXANE ANALOGS EXHIBITNG CYTOCHROME P450 INHIBITION CORTENDO AB (PUBL) (US) 2015-04-02 WO claimed
US-20160244436-A1 NOVEL FUNCTIONALIZED 5-(PHENOXYMETHYL)-1,3-DIOXANE ANALOGS EXHIBITING CYTOCHROME P450 INHIBITION AND THEIR METHOD OF USE CORTENDO AB (PUBL) 2016-08-25 US disclosed
EP-3049084-A1 NOVEL FUNCTIONALIZED 5-(PHENOXYMETHYL)-1,3-DIOXANE ANALOGS EXHIBITNG CYTOCHROME P450 INHIBITION Cortendo AB (publ) (US) 2016-08-03 EP disclosed
WO-2015048311-A1 NOVEL FUNCTIONALIZED 5-(PHENOXYMETHYL)-1,3-DIOXANE ANALOGS EXHIBITNG CYTOCHROME P450 INHIBITION CORTENDO AB (PUBL) (US) 2015-04-02 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-20160244436-A1 NOVEL FUNCTIONALIZED 5-(PHENOXYMETHYL)-1,3-DIOXANE ANALOGS EXHIBITING CYTOCHROME P450 INHIBITION AND THEIR METHOD OF USE CYP11B1, CYP11B2, CYP21A2 CYP17A1 4/4885CYP21A2 3/4885CYP11B1 1/4885

“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.