SCHEMBL8544872

SCHEMBL8544872

CCCOc1ccc2[nH]cc(CC#N)c2c1Cl

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CSNK2A1 P68400 5/20 0.38
HTR1A P08908 8/20 0.36
HTR1B P28222 8/20 0.36
MAPT P10636 3/20 0.32
PKM P14618 1/20 0.32
L3MBTL1 Q9Y468 1/20 0.32
CTSS P25774 1/20 0.31
CTSK P43235 1/20 0.31
GPR84 Q9NQS5 1/20 0.31
HTR1D P28221 6/20 0.30
PDE5A O76074 1/20 0.30
PDE4A P27815 1/20 0.30
PDE4B Q07343 1/20 0.30
PDE4C Q08493 1/20 0.30
PDE4D Q08499 1/20 0.30
HTR2A P28223 2/20 0.30
ALDH1A1 P00352 1/20 0.30
POLB P06746 1/20 0.30
GPR55 Q9Y2T6 1/20 0.30
KDM4E B2RXH2 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
SCHEMBL8549571 0.94 HTR1B (0.37) CSNK2A1HTR1AHTR1BMAPTHTR1D
SCHEMBL8548477 0.84 HTR1A (0.42) CSNK2A1HTR1AGPR84HTR2A
SCHEMBL8549160 0.81 HTR2A (0.45) CSNK2A1HTR1AHTR1BMAPTHTR1D
SCHEMBL8543442 0.81 HTR1A (0.54) CSNK2A1HTR1AHTR1BMAPTHTR1D
SCHEMBL8549558 0.80 HTR2A (0.45) CSNK2A1MAPTHTR1DHTR2AKDM4E
SCHEMBL8543561 0.80 HTR2A (0.46) HTR1AHTR1BHTR1DHTR2AALDH1A1
SCHEMBL8545081 0.79 HTR1A (0.55) HTR1AHTR1BL3MBTL1HTR1DHTR2A
SCHEMBL8869470 0.77 CSNK2A1 (0.38) CSNK2A1MAPTGPR84HTR2ACYP1A2
SCHEMBL8544351 0.77 HTR2A (0.45) HTR1AHTR1BHTR1DHTR2A
SCHEMBL8549767 0.74 HTR2A (0.44) HTR1AHTR1BMAPTHTR1DHTR2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0593513-B1 TRYPTAMINE ANALOGUES, THEIR SYNTHESIS AND THEIR USE AS 5-HT1-LIKE RECEPTORS OR 5-HT2 RECEPTOR AGONISTES SMITHKLINE BEECHAM PLC (GB) 1998-10-28 EP disclosed
US-5571833-A TREATMENT OF MIGRAINE, PORTAL HYPERTENSION SMITHKLINE BEECHAM PLC (GB) 1996-11-05 US disclosed
EP-0593513-A1 TRYPTAMINE ANALOGUES, THEIR SYNTHESIS AND THEIR USE AS 5-HT1-LIKE RECEPTORS OR 5-HT2 RECEPTOR AGONISTES SMITHKLINE BEECHAM PLC (GB) 1994-04-27 EP disclosed
WO-1993000333-A1 TRYPTAMINE ANALOGUES, THEIR SYNTHESIS AND THEIR USE AS 5-HT1-LIKE OR 5-HT2 RECEPTOR AGONISTS SMITHKLINE BEECHAM PLC (GB) 1993-01-07 WO disclosed