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Compound Detail

CHEMBL4854871

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CCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)nc3cccc(OC)c23)n[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4854871
Phase Preclinical
Structure Type MOL
InChI Key GYMOXCZIQHPXOH-LBPRGKRZSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

407.4
MW (Da)
4.37
ALogP
7
HBA
3
HBD
100.6
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22FN7O
MW 407.45
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.21

Activity Summary

IC50 9 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G protein-coupled receptor kinase 6
CHEMBL6144
 IC50 8.14 7.1967 7.2 3
Rhodopsin kinase GRK7
CHEMBL1075133
 IC50 7.82 7.82 15.0 1
G protein-coupled receptor kinase 5
CHEMBL5678
 IC50 7.58 7.58 26.0 1
G protein-coupled receptor kinase 4
CHEMBL5861
 IC50 7.01 7.01 97.0 1
Rhodopsin kinase GRK1
CHEMBL5607
 IC50 6.72 6.72 190.0 1
Aurora kinase A
CHEMBL4722
 IC50 6.07 6.07 860.0 1
Insulin-like growth factor 1 receptor
CHEMBL1957
 IC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G protein-coupled receptor kinase 6 IC50 = 7.2 nM 8.14 Inhibition of recombinant full-length human GRK6 using casein as substrate measu... 34291633
Rhodopsin kinase GRK7 IC50 = 15.0 nM 7.82 Inhibition of recombinant full length human GRK7 using casein as substrate incub... 34291633
G protein-coupled receptor kinase 6 IC50 = 18.0 nM 7.75 Inhibition of human GRK6 using casein as substrate in presence of [gamma33P]ATP ... 34291633
G protein-coupled receptor kinase 5 IC50 = 26.0 nM 7.58 Inhibition of recombinant full length human GRK5 using casein as substrate incub... 34291633
G protein-coupled receptor kinase 4 IC50 = 97.0 nM 7.01 Inhibition of human GRK4 using casein as substrate in presence of [gamma33P]ATP ... 34291633
Rhodopsin kinase GRK1 IC50 = 190.0 nM 6.72 Inhibition of human GRK1 using casein as substrate in presence of [gamma33P]ATP ... 34291633
Aurora kinase A IC50 = 860.0 nM 6.07 Inhibition of recombinant full length human Aurora A using LRRASLG as substrate ... 34291633
G protein-coupled receptor kinase 6 IC50 = 2000.0 nM 5.7 Binding affinity to FLAG-tagged GRK6 in human KMS11 cells incubated for 2.5 hrs ... 34291633
Insulin-like growth factor 1 receptor IC50 = 5000.0 nM 5.3 Inhibition of recombinant human IGF-1R (959 to end residues) using KKKSPGEYVNIEF... 34291633

Literature References

PubMed DOI Target Context # Activities
34291633 10.1021/acs.jmedchem.1c00506 G protein-coupled receptor kinase 6 3
34291633 10.1021/acs.jmedchem.1c00506 Aurora kinase A 1
34291633 10.1021/acs.jmedchem.1c00506 Insulin-like growth factor 1 receptor 1
34291633 10.1021/acs.jmedchem.1c00506 Rhodopsin kinase GRK1 1
34291633 10.1021/acs.jmedchem.1c00506 Beta-adrenergic receptor kinase 1 1
34291633 10.1021/acs.jmedchem.1c00506 G protein-coupled receptor kinase 3 1
34291633 10.1021/acs.jmedchem.1c00506 G protein-coupled receptor kinase 4 1
34291633 10.1021/acs.jmedchem.1c00506 G protein-coupled receptor kinase 5 1
34291633 10.1021/acs.jmedchem.1c00506 Rhodopsin kinase GRK7 1

Data from ChEMBL 36 via Core Engine