SCHEMBL6940284

SCHEMBL6940284

C[C@@H](N1CCN(c2ccc(N)cc2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 17/20 0.54
CYP2C9 P11712 11/20 0.54
CYP2C19 P33261 11/20 0.54
LMNA P02545 2/20 0.54
CYP2B6 P20813 1/20 0.54
CYP3A5 P20815 1/20 0.54
CYP3A7 P24462 1/20 0.54
MAPK1 P28482 1/20 0.54
CYP3A43 Q9HB55 1/20 0.54
CYP46A1 Q9Y6A2 1/20 0.54
HSP90AA1 P07900 1/20 0.52
CYP19A1 P11511 1/20 0.52
CYP11B1 P15538 1/20 0.52
CYP11B2 P19099 1/20 0.52
ADRA1A P35348 1/20 0.52
CYP51A1 Q16850 1/20 0.52
CYP1A2 P05177 7/20 0.51
CYP2D6 P10635 7/20 0.51
KCNH2 Q12809 3/20 0.51
ABCG2 Q9UNQ0 1/20 0.39

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
SCHEMBL6938839 0.91 CYP3A4 (0.56) CYP3A4CYP2C9CYP2C19LMNACYP2B6
SCHEMBL6940988 0.87 CYP3A4 (0.51) CYP3A4CYP2C9CYP2C19LMNACYP2B6
SCHEMBL6936599 0.87 CYP3A4 (0.49) CYP3A4CYP2C9CYP2C19LMNACYP2B6
SCHEMBL6938968 0.86 CYP3A4 (0.51) CYP3A4CYP2C9CYP2C19LMNACYP2B6
SCHEMBL13301072 0.86 CYP3A4 (0.61) CYP3A4CYP2C9CYP2C19LMNACYP2B6
SCHEMBL6938844 0.86 CYP3A4 (0.51) CYP3A4CYP2C9CYP2C19LMNACYP2B6
SCHEMBL6941100 0.85 CYP3A4 (0.51) CYP3A4CYP2C9CYP2C19LMNACYP2B6
SCHEMBL6940912 0.85 CYP3A4 (0.51) CYP3A4CYP2C9CYP2C19LMNACYP2B6
SCHEMBL20115307 0.85 CYP3A4 (0.62) CYP3A4CYP2C9CYP2C19LMNACYP2B6
SCHEMBL31268478 0.85 CYP3A4 (0.62) CYP3A4CYP2C9CYP2C19LMNACYP2B6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0889881-B1 NEW TRIAZOLES AS THERAPEUTIC AGENTS FOR FUNGAL INFECTIONS NAEJA PHARMACEUTICAL INC (CA) 2003-04-23 EP claimed
EP-0889881-A1 NEW TRIAZOLES AS THERAPEUTIC AGENTS FOR FUNGAL INFECTIONS SYNPHAR LABORATORIES INC. (CA) 1999-01-13 EP claimed
WO-1998031675-A1 NEW TRIAZOLES AS THERAPEUTIC AGENTS FOR FUNGAL INFECTIONS SYNPHAR LABORATORIES, INC. (US) 1998-07-23 WO claimed
US-6153616-A Triazoles as therapeutic agents for fungal infections SYNPHAR LABORATORIES, INC. (CA) 2000-11-28 US disclosed