SCHEMBL11337261

SCHEMBL11337261

C1=C(CN2CCN(CC3=CO3)CC2)O1

nearest known ligand 0.40

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 2/20 0.40
HRH3 Q9Y5N1 3/20 0.35
MPO P05164 1/20 0.34
ALOX15 P16050 2/20 0.33
MC4R P32245 1/20 0.33
KDM4E B2RXH2 1/20 0.32
TDP1 Q9NUW8 1/20 0.32
ALDH1A1 P00352 2/20 0.32
LMNA P02545 2/20 0.32
DRD4 P21917 2/20 0.32
CYP2C9 P11712 1/20 0.32
HSD17B10 Q99714 1/20 0.32
MEN1 O00255 1/20 0.32
KMT2A Q03164 1/20 0.32
POLB P06746 1/20 0.32
CXCR4 P61073 1/20 0.31
HRH4 Q9H3N8 1/20 0.31
DRD3 P35462 1/20 0.31
CYP2A13 Q16696 1/20 0.30

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
SCHEMBL11132996 0.87 HRH3 (0.52) HRH3KDM4ETDP1ALDH1A1POLB
SCHEMBL11844158 0.59 MPO (0.70) SIGMAR1MPOKDM4EALDH1A1LMNA
SCHEMBL1415730 0.57 SIGMAR1 (1.00) SIGMAR1MC4RLMNADRD4KMT2A
SCHEMBL242970 0.57 SIGMAR1 (1.00) SIGMAR1MC4RLMNADRD4KMT2A
SCHEMBL1041303 0.57 SIGMAR1 (1.00) SIGMAR1MC4RLMNADRD4KMT2A
SCHEMBL7989269 0.54 LMNA (0.83) SIGMAR1HRH3TDP1ALDH1A1LMNA
SCHEMBL10690328 0.54 LMNA (0.80) SIGMAR1HRH3MC4RKDM4EALDH1A1
SCHEMBL11201497 0.53 HRH3 (0.94) HRH3KDM4EALDH1A1POLBCXCR4
SCHEMBL11666006 0.52
SCHEMBL4277270 0.51 HRH3 (1.00) HRH3KDM4EALDH1A1MEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-4323550-A DENTISTRY PREVENTION OF CAVITIES GOUPIL JEAN JACQUES 1982-04-06 US disclosed