SCHEMBL6940956

SCHEMBL6940956

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

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 14/20 0.49
CYP2C9 P11712 11/20 0.49
CYP2C19 P33261 11/20 0.49
LMNA P02545 2/20 0.49
CYP2B6 P20813 1/20 0.49
CYP3A5 P20815 1/20 0.49
CYP3A7 P24462 1/20 0.49
MAPK1 P28482 1/20 0.49
CYP3A43 Q9HB55 1/20 0.49
CYP46A1 Q9Y6A2 1/20 0.49
CYP1A2 P05177 6/20 0.48
CYP2D6 P10635 6/20 0.48
KCNH2 Q12809 3/20 0.48
HSP90AA1 P07900 1/20 0.46
CYP19A1 P11511 1/20 0.46
CYP11B1 P15538 1/20 0.46
CYP11B2 P19099 1/20 0.46
ADRA1A P35348 1/20 0.46
CYP51A1 Q16850 1/20 0.46
KMT2A Q03164 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
SCHEMBL7073735 1.00 CYP3A4 (0.49) CYP3A4CYP2C9CYP2C19LMNACYP2B6
SCHEMBL6942752 0.90 CYP3A4 (0.51) CYP3A4CYP2C9CYP2C19LMNACYP2B6
SCHEMBL6941100 0.90 CYP3A4 (0.51) CYP3A4CYP2C9CYP2C19LMNACYP2B6
SCHEMBL6940988 0.88 CYP3A4 (0.51) CYP3A4CYP2C9CYP2C19LMNACYP2B6
SCHEMBL6939473 0.86 CYP3A4 (0.49) CYP3A4CYP2C9CYP2C19LMNACYP2B6
SCHEMBL6940288 0.85 CYP3A4 (0.56) CYP3A4CYP2C9CYP2C19LMNACYP2B6
SCHEMBL13301072 0.80 CYP3A4 (0.61) CYP3A4CYP2C9CYP2C19LMNACYP2B6
SCHEMBL8535745 0.80 CYP3A4 (0.51) CYP3A4CYP2C9CYP2C19LMNACYP2B6
SCHEMBL13301014 0.80 RAB9A (0.46) CYP3A4CYP2C9CYP2C19LMNACYP2B6
SCHEMBL20115307 0.79 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 5 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
EP-0889881-B1 NEW TRIAZOLES AS THERAPEUTIC AGENTS FOR FUNGAL INFECTIONS NAEJA PHARMACEUTICAL INC (CA) 2003-04-23 EP disclosed
US-6153616-A Triazoles as therapeutic agents for fungal infections SYNPHAR LABORATORIES, INC. (CA) 2000-11-28 US disclosed