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Compound Detail

CHEMBL4765060

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CC(C)(C)c1cc(NC(=O)Nc2ccc3oc(C(=O)c4cc5cc(OC(=O)N6CCC(N7CCCCC7)CC6)ccc5[nH]4)cc3c2)no1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4765060
Phase Preclinical
Structure Type MOL
InChI Key FLIAMBFXYVFNQI-UHFFFAOYSA-N
Parent Compound CHEMBL4803263
Active Moiety CHEMBL4803263
20
Targets
28
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

652.8
MW (Da)
7.52
ALogP
8
HBA
3
HBD
145.9
PSA (Ų)
0.16
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H41ClN6O6
MW 689.21
Aromatic Rings 5
Heavy Atoms 48
NP-Likeness -1.30

Activity Summary

IC50 28 meas. best 10.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MONO-MAC-6
CHEMBL2366062
 IC50 10.96 10.96 0.0 1
OCI-AML-5
CHEMBL4523576
 IC50 9.8 9.8 0.2 1
KG-1
CHEMBL612264
 IC50 9.26 9.26 0.6 1
KG-1a
CHEMBL4296453
 IC50 9.21 9.21 0.6 1
Unchecked
CHEMBL612545
 IC50 9.16 8.8275 0.7 4
NOMO-1
CHEMBL2366198
 IC50 8.92 8.92 1.2 1
OPM-2
CHEMBL2366353
 IC50 8.88 8.88 1.3 1
SKM-1
CHEMBL2366085
 IC50 8.87 8.87 1.4 1
OCI-AML2
CHEMBL2366220
 IC50 8.86 8.86 1.4 1
U-266
CHEMBL2366315
 IC50 8.86 8.86 1.4 1
ML-2
CHEMBL614356
 IC50 8.83 8.83 1.5 1
L-363
CHEMBL2366267
 IC50 8.79 8.79 1.6 1
THP-1
CHEMBL614245
 IC50 8.67 8.67 2.1 1
IM-9
CHEMBL614584
 IC50 8.65 8.65 2.2 1
HL-60
CHEMBL383
 IC50 8.63 8.63 2.4 1
RPMI-8226
CHEMBL614882
 IC50 8.62 8.62 2.4 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 8.52 8.465 3.0 2
NB-4
CHEMBL614188
 IC50 8.44 8.44 3.6 1
TF-1
CHEMBL612552
 IC50 8.28 8.28 5.3 1
KMOE-2
CHEMBL2366347
 IC50 8.27 8.27 5.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MONO-MAC-6 IC50 = 0.011 nM 10.96 Cytotoxicity against human MONO-MAC-6 cells assessed as reduction in cell viabil... 32199135
OCI-AML-5 IC50 = 0.159 nM 9.8 Cytotoxicity against human OCI-AML5 cells assessed as reduction in cell viabilit... 32199135
KG-1 IC50 = 0.556 nM 9.26 Cytotoxicity against human KG-1 cells assessed as reduction in cell viability af... 32199135
KG-1a IC50 = 0.613 nM 9.21 Cytotoxicity against human KG-1a cells assessed as reduction in cell viability a... 32199135
Unchecked IC50 = 0.695 nM 9.16 Cytotoxicity against human OCI-M1 cells assessed as reduction in cell viability ... 32199135
NOMO-1 IC50 = 1.208 nM 8.92 Cytotoxicity against human NOMO-1 cells assessed as reduction in cell viability ... 32199135
Unchecked IC50 = 1.305 nM 8.88 Cytotoxicity against human PL21 cells assessed as reduction in cell viability af... 32199135
OPM-2 IC50 = 1.332 nM 8.88 Cytotoxicity against human OPM-2 cells assessed as reduction in cell viability a... 32199135
SKM-1 IC50 = 1.354 nM 8.87 Cytotoxicity against human SKM-1 cells assessed as reduction in cell viability a... 32199135
OCI-AML2 IC50 = 1.386 nM 8.86 Cytotoxicity against human OCI-AML2 cells assessed as reduction in cell viabilit... 32199135
U-266 IC50 = 1.368 nM 8.86 Cytotoxicity against human U-266 cells assessed as reduction in cell viability a... 32199135
ML-2 IC50 = 1.491 nM 8.83 Cytotoxicity against human ML-2 cells assessed as reduction in cell viability af... 32199135
L-363 IC50 = 1.608 nM 8.79 Cytotoxicity against human L-363 cells assessed as reduction in cell viability a... 32199135
THP-1 IC50 = 2.125 nM 8.67 Cytotoxicity against human THP-1 cells assessed as reduction in cell viability a... 32199135
IM-9 IC50 = 2.246 nM 8.65 Cytotoxicity against human IM-9 cells assessed as reduction in cell viability af... 32199135
Unchecked IC50 = 2.273 nM 8.64 Cytotoxicity against human MOLP-2 cells assessed as reduction in cell viability ... 32199135
HL-60 IC50 = 2.355 nM 8.63 Cytotoxicity against human HL-60 cells assessed as reduction in cell viability a... 32199135
Unchecked IC50 = 2.359 nM 8.63 Cytotoxicity against human ME-1 cells assessed as reduction in cell viability af... 32199135
RPMI-8226 IC50 = 2.37 nM 8.62 Cytotoxicity against human RPMI-8226 cells assessed as reduction in cell viabili... 32199135
Receptor-type tyrosine-protein kinase FLT3 IC50 = 3.03 nM 8.52 Inhibition of human FLT3 D835Y mutant EAIYAAPFAKKK peptide as substrate in prese... 32199135

Literature References

PubMed DOI Target Context # Activities
32199135 10.1016/j.ejmech.2020.112232 Unchecked 5
32199135 10.1016/j.ejmech.2020.112232 ADMET 2
32199135 10.1016/j.ejmech.2020.112232 Receptor-type tyrosine-protein kinase FLT3 2
32199135 10.1016/j.ejmech.2020.112232 No relevant target 1
32199135 10.1016/j.ejmech.2020.112232 MONO-MAC-6 1
32199135 10.1016/j.ejmech.2020.112232 ML-2 1
32199135 10.1016/j.ejmech.2020.112232 KMOE-2 1
32199135 10.1016/j.ejmech.2020.112232 U-266 1
32199135 10.1016/j.ejmech.2020.112232 RPMI-8226 1
32199135 10.1016/j.ejmech.2020.112232 OPM-2 1
32199135 10.1016/j.ejmech.2020.112232 L-363 1
32199135 10.1016/j.ejmech.2020.112232 THP-1 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 MV4-11 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

Data from ChEMBL 36 via Core Engine