SCHEMBL8093091

SCHEMBL8093091

NCCCCc1cnc(-c2cccnc2)s1

nearest known ligand 0.49

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
HRH1 P35367 2/20 0.49
CYP2A6 P11509 10/20 0.47
CYP2E1 P05181 6/20 0.47
CYP2C9 P11712 6/20 0.47
CYP2B6 P20813 6/20 0.47
CYP2C19 P33261 6/20 0.47
CYP2D6 P10635 5/20 0.47
CYP3A4 P08684 4/20 0.47
HPGDS O60760 1/20 0.45
KDM4E B2RXH2 1/20 0.44
SMN1; SMN2 Q16637 1/20 0.44
HDAC1 Q13547 1/20 0.43
HDAC2 Q92769 1/20 0.43
CYP11B1 P15538 1/20 0.40
CYP11B2 P19099 1/20 0.40
CYP1A2 P05177 1/20 0.39
CYP2C8 P10632 1/20 0.39
NPC1 O15118 1/20 0.39
RAB9A P51151 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
SCHEMBL8655761 0.86 HPGDS (0.45) CYP2A6CYP2E1CYP2C9CYP2B6CYP2C19
SCHEMBL27369174 0.85 HPGDS (0.47) CYP2A6CYP2E1CYP2C9CYP2B6CYP2C19
SCHEMBL8911377 0.85 HDAC1 (0.55) HRH1HPGDSKDM4ESMN1; SMN2HDAC1
SCHEMBL2821094 0.84 CYP2D6 (0.49) CYP2A6CYP2E1CYP2C9CYP2B6CYP2C19
SCHEMBL11396105 0.81 HPGDS (0.48) CYP2A6CYP2E1CYP2C9CYP2B6CYP2C19
SCHEMBL23146081 0.77 CYP2A6 (0.61) CYP2A6CYP2E1CYP2C9CYP2B6CYP2C19
SCHEMBL152405 0.77 HPGDS (0.50) CYP2A6CYP2E1CYP2C9CYP2B6CYP2C19
SCHEMBL2226543 0.77 HDAC1 (0.52) CYP2A6HPGDSKDM4ESMN1; SMN2HDAC1
SCHEMBL8086775 0.73 KDM4E (0.57) CYP2A6CYP2E1CYP2C9CYP2B6CYP3A4
SCHEMBL16601901 0.72 KDM4E (0.59) CYP2A6CYP2E1CYP2C9CYP2B6CYP2C19

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-1229082-A Amine compound and its acid addition salt ROUSSEL UCLAF (FR) 1999-09-22 CN claimed
EP-0680967-B1 Erythromycin derivatives, their process of preparation and their use as medicaments HOECHST MARION ROUSSEL INC (FR) 1998-10-14 EP claimed
CN-1151746-A Novel erythromycin derivatives, process for their preparation and their use as medicaments ROUSSEL UCLAF (FR) 1997-06-11 CN claimed
US-6100404-A Erythromycin compounds HOECHST MARION ROUSSEL (FR) 2000-08-08 US disclosed
EP-0680967-B1 Erythromycin derivatives, their process of preparation and their use as medicaments HOECHST MARION ROUSSEL INC (FR) 1998-10-14 EP disclosed
US-5635485-A Erythromycin compounds ROUSSEL UCLAF (FR) 1997-06-03 US disclosed
EP-0680967-A1 Erythromycin derivatives, their process of preparation and their use as medicaments ROUSSEL-UCLAF (FR) 1995-11-08 EP disclosed