SCHEMBL678078

SCHEMBL678078

CCCCCOc1ccc(-c2ccc(-c3ccc(C(C)(C)C)cc3)cc2)cc1

nearest known ligand 0.56

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CYP2D6 P10635 4/20 0.56
CYP3A4 P08684 3/20 0.56
RARB P10826 3/20 0.55
NR5A1 Q13285 1/20 0.53
CYP19A1 P11511 3/20 0.51
CYP2C9 P11712 3/20 0.51
CYP2C19 P33261 3/20 0.51
LTA4H P09960 2/20 0.51
CYP1A2 P05177 2/20 0.51
HRH3 Q9Y5N1 2/20 0.51
KDM4E B2RXH2 1/20 0.49
TP53 P04637 1/20 0.47
TSHR P16473 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
SCHEMBL17830938 1.00 CYP2D6 (0.56) CYP2D6CYP3A4RARBNR5A1CYP19A1
SCHEMBL25557802 0.98 RARB (0.58) CYP2D6CYP3A4RARBNR5A1CYP19A1
SCHEMBL7855901 0.94 NR5A1 (0.58) NR5A1LTA4HHRH3KDM4ETP53
SCHEMBL8727734 0.93 NR5A1 (0.61) RARBNR5A1LTA4HHRH3KDM4E
SCHEMBL12762363 0.93 NR5A1 (0.61) RARBNR5A1LTA4HHRH3KDM4E
SCHEMBL23266158 0.93 NR5A1 (0.61) RARBNR5A1LTA4HHRH3KDM4E
SCHEMBL12251286 0.93 NR5A1 (0.61) RARBNR5A1LTA4HHRH3KDM4E
SCHEMBL13216578 0.93 NR5A1 (0.61) RARBNR5A1LTA4HHRH3KDM4E
SCHEMBL9593021 0.91 HRH3 (0.57) CYP2D6CYP3A4NR5A1LTA4HHRH3
SCHEMBL22248702 0.87 HRH3 (0.62) CYP3A4HRH3KDM4ETP53

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7902148-B2 Use of an echinocandin antifungal agent in combination with a glycopeptide antibacterial agent THERAVANCE, INC. (US) 2011-03-08 US disclosed
US-20090221470-A1 USE OF AN ECHINOCANDIN ANTIFUNGAL AGENT IN COMBINATION WITH A GLYCOPEPTIDE ANTIBACTERIAL AGENT CUMBERLAND PHARMACEUTICALS INC. 2009-09-03 US disclosed
US-7452861-B2 Use of an echinocandin antifungal agent in combination with a glycopeptide antibacterial agent THERAVANCE, INC. (US) 2008-11-18 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 (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-20090221470-A1 USE OF AN ECHINOCANDIN ANTIFUNGAL AGENT IN COMBINATION WITH A GLYCOPEPTIDE ANTIBACTERIAL AGENT DPM1, ERG28, ENGASE CYP2D6 1295/4885CYP3A4 1968/4885RARB 4821/4885

“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.