Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4745937

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)(C)c1cc(NC(=O)Nc2ccc3oc(C(=O)c4cc5cc(O)ccc5[nH]4)cc3c2)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4745937
Phase Preclinical
Structure Type MOL
InChI Key RADJMCVKNQBZOY-UHFFFAOYSA-N
24
Targets
28
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
5.78
ALogP
6
HBA
4
HBD
133.4
PSA (Ų)
0.25
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22N4O5
MW 458.47
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.10

Activity Summary

IC50 19 meas. best 9.19
EC50 8 meas. best 5.75
Kd 1 meas. best 6.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MV4-11
CHEMBL613835
 IC50 9.19 9.19 0.6 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 8.64 8.475 2.3 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 Kd 6.94 6.94 115.0 1
LP-1
CHEMBL2366066
 IC50 6.66 6.66 220.0 1
L-363
CHEMBL2366267
 IC50 6.47 6.47 339.0 1
OPM-2
CHEMBL2366353
 IC50 6.46 6.46 343.0 1
KG-1
CHEMBL612264
 IC50 6.42 6.42 383.0 1
KG-1a
CHEMBL4296453
 IC50 6.39 6.39 403.0 1
Unchecked
CHEMBL612545
 IC50 6.07 6.03 849.0 2
OCI-AML2
CHEMBL2366220
 IC50 5.92 5.92 1192.0 1
IM-9
CHEMBL614584
 IC50 5.86 5.86 1382.0 1
NOMO-1
CHEMBL2366198
 IC50 5.79 5.79 1638.0 1
RPMI-8226
CHEMBL614882
 IC50 5.78 5.78 1679.0 1
THP-1
CHEMBL614245
 IC50 5.77 5.77 1686.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 EC50 5.75 5.75 1768.0 1
Cyclin-dependent kinase 16
CHEMBL4597
 EC50 5.75 5.75 1768.0 1
EJM
CHEMBL4296413
 IC50 5.67 5.67 2152.0 1
U-266
CHEMBL2366315
 IC50 5.67 5.67 2163.0 1
Discoidin domain-containing receptor 2
CHEMBL5122
 EC50 5.6 5.6 2494.0 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 EC50 5.6 5.6 2494.0 1
HL-60
CHEMBL383
 IC50 5.53 5.53 2985.0 1
Ephrin type-A receptor 7
CHEMBL4602
 EC50 5.49 5.49 3255.0 1
Mitogen-activated protein kinase kinase kinase 20
CHEMBL3886
 EC50 5.49 5.49 3255.0 1
OCI-AML-3
CHEMBL4296479
 IC50 5.46 5.46 3424.0 1
High affinity nerve growth factor receptor
CHEMBL2815
 EC50 5.41 5.41 3857.0 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
 EC50 5.41 5.41 3857.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MV4-11 IC50 = 0.64 nM 9.19 Cytotoxicity against human MV4-11 cells assessed as reduction in cell viability ... 32199135
Receptor-type tyrosine-protein kinase FLT3 IC50 = 2.3 nM 8.64 Inhibition of human FLT3 ITD mutant EAIYAAPFAKKK peptide as substrate in presenc... 32199135
Receptor-type tyrosine-protein kinase FLT3 IC50 = 4.84 nM 8.31 Inhibition of human FLT3 D835Y mutant EAIYAAPFAKKK peptide as substrate in prese... 32199135
Receptor-type tyrosine-protein kinase FLT3 Kd = 115.0 nM 6.94 Binding affinity to human partial length FLT3 ITD/F691L double mutant expressed ... 32199135
LP-1 IC50 = 220.0 nM 6.66 Cytotoxicity against human LP-1 cells assessed as reduction in cell viability af... 32199135
L-363 IC50 = 339.0 nM 6.47 Cytotoxicity against human L-363 cells assessed as reduction in cell viability a... 32199135
OPM-2 IC50 = 343.0 nM 6.46 Cytotoxicity against human OPM-2 cells assessed as reduction in cell viability a... 32199135
KG-1 IC50 = 383.0 nM 6.42 Cytotoxicity against human KG-1 cells assessed as reduction in cell viability af... 32199135
KG-1a IC50 = 403.0 nM 6.39 Cytotoxicity against human KG-1a cells assessed as reduction in cell viability a... 32199135
Unchecked IC50 = 849.0 nM 6.07 Cytotoxicity against human UoC-M1 cells assessed as reduction in cell viability ... 32199135
Unchecked IC50 = 1018.0 nM 5.99 Cytotoxicity against human PL21 cells assessed as reduction in cell viability af... 32199135
OCI-AML2 IC50 = 1192.0 nM 5.92 Cytotoxicity against human OCI-AML2 cells assessed as reduction in cell viabilit... 32199135
IM-9 IC50 = 1382.0 nM 5.86 Cytotoxicity against human IM-9 cells assessed as reduction in cell viability af... 32199135
NOMO-1 IC50 = 1638.0 nM 5.79 Cytotoxicity against human NOMO-1 cells assessed as reduction in cell viability ... 32199135
RPMI-8226 IC50 = 1679.0 nM 5.78 Cytotoxicity against human RPMI-8226 cells assessed as reduction in cell viabili... 32199135
THP-1 IC50 = 1686.0 nM 5.77 Cytotoxicity against human THP-1 cells assessed as reduction in cell viability a... 32199135
Cyclin-dependent kinase 16 EC50 = 1768.0 nM 5.75 Inhibition of human CDK16 incubated for 30 mins by Kinobead based assay 32199135
Receptor-type tyrosine-protein kinase FLT3 EC50 = 1768.0 nM 5.75 Inhibition of human FLT3 incubated for 30 mins by Kinobead based assay 32199135
EJM IC50 = 2152.0 nM 5.67 Cytotoxicity against human EJM cells assessed as reduction in cell viability aft... 32199135
U-266 IC50 = 2163.0 nM 5.67 Cytotoxicity against human U-266 cells assessed as reduction in cell viability a... 32199135

Literature References

PubMed DOI Target Context # Activities
32199135 10.1016/j.ejmech.2020.112232 MV4-11 6
32199135 10.1016/j.ejmech.2020.112232 Receptor-type tyrosine-protein kinase FLT3 5
32199135 10.1016/j.ejmech.2020.112232 Unchecked 2
32199135 10.1016/j.ejmech.2020.112232 Ephrin type-A receptor 7 1
32199135 10.1016/j.ejmech.2020.112232 No relevant target 1
32199135 10.1016/j.ejmech.2020.112232 OCI-AML-3 1
32199135 10.1016/j.ejmech.2020.112232 OCI-AML2 1
32199135 10.1016/j.ejmech.2020.112232 NOMO-1 1
32199135 10.1016/j.ejmech.2020.112232 MOLM-13 1
32199135 10.1016/j.ejmech.2020.112232 KG-1a 1
32199135 10.1016/j.ejmech.2020.112232 KG-1 1
32199135 10.1016/j.ejmech.2020.112232 HL-60 1
32199135 10.1016/j.ejmech.2020.112232 EOL1 1
32199135 10.1016/j.ejmech.2020.112232 EJM 1
32199135 10.1016/j.ejmech.2020.112232 High affinity nerve growth factor receptor 1
32199135 10.1016/j.ejmech.2020.112232 Cyclin-dependent kinase 16 1
32199135 10.1016/j.ejmech.2020.112232 Discoidin domain-containing receptor 2 1
32199135 10.1016/j.ejmech.2020.112232 Mitogen-activated protein kinase kinase kinase 20 1
32199135 10.1016/j.ejmech.2020.112232 Mitogen-activated protein kinase kinase kinase kinase 4 1
32199135 10.1016/j.ejmech.2020.112232 Proto-oncogene tyrosine-protein kinase receptor Ret 1

Data from ChEMBL 36 via Core Engine