SCHEMBL7971372

SCHEMBL7971372

COc1ccc2ccc3ccc4c(c3c2c1)C(=O)N(CCNCCCNCCN1C(=O)c2ccc3ccc5ccc(OC)cc5c3c2C1=O)C4=O.CS(=O)(=O)O.CS(=O)(=O)O

nearest known ligand 0.51

Known targets — ChEMBL curated mechanism

ABL1ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB2AGTR1BCL2BCL2A1BCL2L1BCL2L10BCL2L2BCRBRAFCHRM1CHRNA10CHRNA9DRD1DRD2DRD3DRD4DRD5EGFRF2FLT1FLT4GCKGHSRGNRHRGRIN1GRIN2AGRIN2BGRIN2CGRIN2DGRIN3AGRIN3BHTR1AHTR1BHTR1DHTR2AHTR2CHTR3AIDH2KDRKITMAOBMCL1MTTPPP4HBPDGFRBPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PIKFYVEROCK1ROCK2SLC18A2SLC6A2SLC6A3SLC6A4TACR1TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8gyrAgyrBparCparEpol

The experimentally established mechanism targets of None. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
FLT4 known ✓ P35916 1/20 0.39
HEXA P06865 12/20 0.51
HEXB P07686 12/20 0.51
SIRT1 Q96EB6 2/20 0.45
SLC2A1 P11166 3/20 0.44
OGA O60502 1/20 0.39
DYRK3 O43781 1/20 0.39
RPS6KB1 P23443 1/20 0.39
EPHA2 P29317 1/20 0.39
CSNK2A1 P68400 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
SCHEMBL7985064 0.99 HEXA (0.52) HEXAHEXBSIRT1SLC2A1OGA
SCHEMBL7985052 0.96 HEXA (0.50) HEXAHEXBSLC2A1OGA
SCHEMBL8122059 0.95 HEXA (0.55) HEXAHEXBSIRT1OGA
SCHEMBL8129861 0.95 HEXA (0.55) HEXAHEXBSIRT1OGADYRK3
SCHEMBL7985741 0.94 HEXA (0.46) HEXAHEXBSIRT1SLC2A1
SCHEMBL8126116 0.91 HEXA (0.54) HEXAHEXBSIRT1OGA
SCHEMBL8136088 0.90 HEXA (0.49) HEXAHEXBSIRT1
SCHEMBL7989141 0.85 ALDH1A1 (0.44) HEXAHEXBSLC2A1
SCHEMBL7982472 0.84 SIRT1 (0.55) HEXAHEXBSIRT1SLC2A1OGA
SCHEMBL8030532 0.82 SIRT1 (0.43) HEXAHEXBSIRT1OGADYRK3

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-6300340-B1 USEFUL FOR THERAPY OF CANCER AND SOLID TUMORS ADIR ET COMPAGNIE (FR) 2001-10-09 US disclosed
US-6162822-A Bisimide compounds ADIR ET COMPAGNIE (FR) 2000-12-19 US disclosed