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Compound Detail

CHEMBL4795714

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CCCCCn1cc(-c2ccccc2OCc2ccccc2)nc1N.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4795714
Phase Preclinical
Structure Type MOL
InChI Key BXTXRTYCGTUURB-UHFFFAOYSA-N
Parent Compound CHEMBL4803937
Active Moiety CHEMBL4803937
16
Targets
16
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
4.90
ALogP
4
HBA
1
HBD
53.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26ClN3O
MW 371.91
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.69

Activity Summary

IC50 16 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toll-like receptor 3
CHEMBL1075113
 IC50 5.62 5.62 2400.0 1
Toll-like receptor 5
CHEMBL2176839
 IC50 5.62 5.62 2400.0 1
Toll-like receptor 2
CHEMBL4163
 IC50 5.62 5.62 2400.0 1
Toll-like receptor 4
CHEMBL5255
 IC50 5.62 5.62 2400.0 1
Toll-like receptor 9
CHEMBL5804
 IC50 5.62 5.62 2400.0 1
Toll-like receptor 7
CHEMBL5936
 IC50 5.62 5.62 2400.0 1
Calcium/calmodulin-dependent protein kinase type 1
CHEMBL2493
 IC50 5.52 5.52 3000.0 1
Calcium/calmodulin-dependent protein kinase type IV
CHEMBL2494
 IC50 5.52 5.52 3000.0 1
Calcium/calmodulin-dependent protein kinase type II subunit delta
CHEMBL2801
 IC50 5.52 5.52 3000.0 1
Calcium/calmodulin-dependent protein kinase type 1B
CHEMBL3627592
 IC50 5.52 5.52 3000.0 1
Calcium/calmodulin-dependent protein kinase type II subunit gamma
CHEMBL3829
 IC50 5.52 5.52 3000.0 1
Calcium/calmodulin-dependent protein kinase type II subunit beta
CHEMBL4121
 IC50 5.52 5.52 3000.0 1
Calcium/calmodulin-dependent protein kinase type II subunit alpha
CHEMBL4147
 IC50 5.52 5.52 3000.0 1
Calcium/calmodulin-dependent protein kinase type 1D
CHEMBL5073
 IC50 5.52 5.52 3000.0 1
Calcium/calmodulin-dependent protein kinase type 1G
CHEMBL5258
 IC50 5.52 5.52 3000.0 1
Toll-like receptor 8
CHEMBL5805
 IC50 5.13 5.13 7460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toll-like receptor 2 IC50 = 2400.0 nM 5.62 Inhibition of human TLR2 stably expressed in HEK293 cells cotransfected with sec... 26966993
Toll-like receptor 3 IC50 = 2400.0 nM 5.62 Inhibition of human TLR3 stably expressed in HEK293 cells cotransfected with sec... 26966993
Toll-like receptor 4 IC50 = 2400.0 nM 5.62 Inhibition of human TLR4 stably expressed in HEK293 cells cotransfected with sec... 26966993
Toll-like receptor 5 IC50 = 2400.0 nM 5.62 Inhibition of human TLR5 stably expressed in HEK293 cells cotransfected with sec... 26966993
Toll-like receptor 7 IC50 = 2400.0 nM 5.62 Inhibition of human TLR7 stably expressed in HEK293 cells cotransfected with sec... 26966993
Toll-like receptor 9 IC50 = 2400.0 nM 5.62 Inhibition of human TLR9 stably expressed in HEK293 cells cotransfected with sec... 26966993
Calcium/calmodulin-dependent protein kinase type 1 IC50 = 3000.0 nM 5.52 Inhibition of wild-type human CAMK1alpha using KKALRRQETVDAL peptide as substrat... 26966993
Calcium/calmodulin-dependent protein kinase type 1B IC50 = 3000.0 nM 5.52 Inhibition of wild-type human CAMK1beta using KKALRRQETVDAL peptide as substrate... 26966993
Calcium/calmodulin-dependent protein kinase type 1D IC50 = 3000.0 nM 5.52 Inhibition of wild-type human CAMK1delta using KKALRRQETVDAL peptide as substrat... 26966993
Calcium/calmodulin-dependent protein kinase type 1G IC50 = 3000.0 nM 5.52 Inhibition of wild-type human CAMK1gamma using KKALRRQETVDAL peptide as substrat... 26966993
Calcium/calmodulin-dependent protein kinase type II subunit alpha IC50 = 3000.0 nM 5.52 Inhibition of wild-type human CAMK2alpha using KKALRRQETVDAL peptide as substrat... 26966993
Calcium/calmodulin-dependent protein kinase type II subunit beta IC50 = 3000.0 nM 5.52 Inhibition of wild-type human CAMK2beta using KKALRRQETVDAL peptide as substrate... 26966993
Calcium/calmodulin-dependent protein kinase type II subunit delta IC50 = 3000.0 nM 5.52 Inhibition of wild-type human CAMK2delta using KKLNRTLSFAEPG peptide as substrat... 26966993
Calcium/calmodulin-dependent protein kinase type II subunit gamma IC50 = 3000.0 nM 5.52 Inhibition of wild-type human CAMK2gamma using KKLNRTLSFAEPG peptide as substrat... 26966993
Calcium/calmodulin-dependent protein kinase type IV IC50 = 3000.0 nM 5.52 Inhibition of wild-type human CAMK4 using KKLNRTLSFAEPG peptide as substrate in ... 26966993
Toll-like receptor 8 IC50 = 7460.0 nM 5.13 Inhibition of TLR8 in human CD14-positive monocytes cells in presence of TLR4 st... 26966993

Literature References

PubMed DOI Target Context # Activities
26966993 10.1021/acs.jmedchem.6b00023 Toll-like receptor 8 25
26966993 10.1021/acs.jmedchem.6b00023 Toll-like receptor 4 8
26966993 10.1021/acs.jmedchem.6b00023 Toll-like receptor 7 8
26966993 10.1021/acs.jmedchem.6b00023 Toll-like receptor 2 2
26966993 10.1021/acs.jmedchem.6b00023 Calcium/calmodulin-dependent protein kinase type IV 2
26966993 10.1021/acs.jmedchem.6b00023 Calcium/calmodulin-dependent protein kinase type II subunit gamma 2
26966993 10.1021/acs.jmedchem.6b00023 Calcium/calmodulin-dependent protein kinase type II subunit delta 2
26966993 10.1021/acs.jmedchem.6b00023 Calcium/calmodulin-dependent protein kinase type II subunit beta 2
26966993 10.1021/acs.jmedchem.6b00023 Calcium/calmodulin-dependent protein kinase type II subunit alpha 2
26966993 10.1021/acs.jmedchem.6b00023 Calcium/calmodulin-dependent protein kinase type 1G 2
26966993 10.1021/acs.jmedchem.6b00023 Calcium/calmodulin-dependent protein kinase type 1D 2
26966993 10.1021/acs.jmedchem.6b00023 Calcium/calmodulin-dependent protein kinase type 1B 2
26966993 10.1021/acs.jmedchem.6b00023 Calcium/calmodulin-dependent protein kinase type 1 2
26966993 10.1021/acs.jmedchem.6b00023 Toll-like receptor 9 2
26966993 10.1021/acs.jmedchem.6b00023 Toll-like receptor 5 2
26966993 10.1021/acs.jmedchem.6b00023 Toll-like receptor 3 2
26966993 10.1021/acs.jmedchem.6b00023 Testis-specific serine/threonine-protein kinase 3 1
26966993 10.1021/acs.jmedchem.6b00023 High affinity nerve growth factor receptor 1
26966993 10.1021/acs.jmedchem.6b00023 Calcium/calmodulin-dependent protein kinase kinase 1 1
26966993 10.1021/acs.jmedchem.6b00023 Calcium/calmodulin-dependent protein kinase kinase 2 1

Data from ChEMBL 36 via Core Engine