SCHEMBL7736593

SCHEMBL7736593

COc1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1N1CCN(CCNc2ccccc2[N+](=O)[O-])CC1

nearest known ligand 0.48

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
HTR1A P08908 4/20 0.46
ADRA1D P25100 3/20 0.44
ADRA1A P35348 3/20 0.44
ADRA1B P35368 3/20 0.44
HTR6 P50406 1/20 0.43
DRD2 P14416 1/20 0.43
DRD3 P35462 1/20 0.43
LMNA P02545 3/20 0.42
MAPT P10636 2/20 0.40
TP53 P04637 1/20 0.40
HPGD P15428 1/20 0.40
MAPK1 P28482 1/20 0.40
TDP1 Q9NUW8 1/20 0.40
ALDH1A1 P00352 2/20 0.40
TMEM97 Q5BJF2 1/20 0.40
GAA P10253 1/20 0.40
HTT P42858 1/20 0.40
KMT2A Q03164 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40

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
SCHEMBL7732078 0.84 DRD2 (0.50) HTR1AADRA1DADRA1AADRA1BDRD2
SCHEMBL6474943 0.82 HTR1A (0.59) HTR1AADRA1DADRA1AADRA1BDRD2
SCHEMBL7736595 0.81 ALDH1A1 (0.40) HTR1ALMNAMAPTHPGDMAPK1
SCHEMBL8129784 0.76 DRD2 (0.59) HTR1AADRA1DADRA1AADRA1BHTR6
SCHEMBL7607942 0.73 HTR1A (0.58) HTR1AADRA1DADRA1AADRA1BDRD2
SCHEMBL6936848 0.71 HTR1A (0.67) HTR1AADRA1DADRA1AADRA1BDRD2
SCHEMBL21669399 0.71 SERPINE1 (0.57) HTR1AADRA1AHTR6DRD2DRD3
SCHEMBL16690122 0.69 KAT2B (0.56) DRD3LMNAMAPTALDH1A1HTT
SCHEMBL6934206 0.69 HTR1A (0.67) HTR1AADRA1DADRA1AADRA1BDRD2
SCHEMBL6930794 0.69 DRD2 (0.66) HTR1AADRA1DADRA1AADRA1BHTR6

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-6399614-B1 TREATING NEUROMUSCULAR DYSFUNCTION OF LOWER URINARY TRACT VIA PERIPHERAL OR CENTRAL NERVOUS SYSTEM; SEROTONIN RECEPTOR ANTAGONIST RECORDATI S.A. CHEMICAL AND PHARMACEUTICAL COMPANY (CH) 2002-06-04 US disclosed