SCHEMBL16670529

SCHEMBL16670529

c1cnc(C2CCCCN2N2CCNCC2)cn1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CHRNB2 P17787 2/20 0.34
CHRNA4 P43681 2/20 0.34
CHRNA7 P36544 1/20 0.34
ROCK2 O75116 3/20 0.33
ROCK1 Q13464 3/20 0.33
ALDH1A1 P00352 2/20 0.33
ACHE P22303 1/20 0.33
KDM4E B2RXH2 1/20 0.33
CYP3A4 P08684 2/20 0.33
RECQL P46063 1/20 0.33
KARS1 Q15046 2/20 0.32
CDC42BPB Q9Y5S2 1/20 0.32
CYP2C19 P33261 1/20 0.32
HTR7 P34969 1/20 0.31
PRKD1 Q15139 2/20 0.31
ADRB1 P08588 1/20 0.31
PRKCA P17252 1/20 0.31
PRKCD Q05655 1/20 0.31
PRKD2 Q9BZL6 1/20 0.31
CDK4 P11802 1/20 0.31

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
SCHEMBL16670528 0.81 ALDH1A1 (0.33) ROCK2ROCK1ALDH1A1KARS1CDC42BPB
SCHEMBL4020584 0.78 HRH3 (0.36) CHRNB2CHRNA4CHRNA7ROCK2ROCK1
SCHEMBL22616919 0.73 CHRNB2 (0.39) CHRNB2CHRNA4CHRNA7ALDH1A1ACHE
SCHEMBL12090453 0.73 CHRNB2 (0.56) CHRNB2CHRNA4CHRNA7ALDH1A1ACHE
SCHEMBL4012037 0.72 CHEK1 (0.36) CHRNB2CHRNA4CHRNA7ALDH1A1ACHE
SCHEMBL22027711 0.71 APOBEC3A (0.34) ALDH1A1KDM4E
SCHEMBL15737884 0.69 CYP3A4 (0.46) CHRNB2CHRNA4ALDH1A1KDM4ECYP3A4
SCHEMBL14637214 0.69 CPT1A (0.46) ALDH1A1KDM4E
SCHEMBL10376922 0.68 HRH3 (0.48) CHRNB2CHRNA4CHRNA7ALDH1A1ACHE
Hydrochloric Acid SCHEMBL10378150 0.67 HRH3 (0.47) CHRNB2CHRNA4CHRNA7ALDH1A1ACHE

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20160281165-A1 METHODS FOR DIAGNOSING, SCREENING, IDENTIFYING, MONITORING, AND TREATING ADVERSE LOCAL TISSUE REACTIONS, WHICH LEAD TO FAILURE OF ORTHOPEDIC IMPLANTS NEW YORK SOCIETY FOR THE RELIEF OF THE RUPTURED AND CRIPPLED, MAINTAINING THE HOSPITAL FOR SPECIAL SURGERY 2016-09-29 US disclosed
WO-2015061534-A1 METHODS FOR DIAGNOSING, SCREENING, IDENTIFYING, MONITORING, AND TREATING ADVERSE LOCAL TISSUE REACTIONS IN ORTHOPEDIC IMPLANTS NEW YORK SOCIETY FOR THE RUPTURED AND CRIPPLED MAINTAINING THE HOSPITAL FOR SPECIAL SURGERY (US) 2015-04-30 WO disclosed