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Compound Detail

CHEMBL5198100

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CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c5c(sc4n3)CCc3cn(CCN4CCCC4)cc3-5)cc2)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5198100
Phase Preclinical
Structure Type MOL
InChI Key AGENKVBOSHDKCI-UHFFFAOYSA-N
12
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

569.7
MW (Da)
6.66
ALogP
8
HBA
2
HBD
92.6
PSA (Ų)
0.24
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H35N7O2S
MW 569.74
Aromatic Rings 5
Heavy Atoms 41
NP-Likeness -1.69

Activity Summary

IC50 12 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLM-13
CHEMBL3706572
 IC50 6.41 6.41 390.0 1
MV4-11
CHEMBL613835
 IC50 6.41 6.41 394.0 1
MOLT-4
CHEMBL614177
 IC50 5.96 5.96 1088.0 1
OCI-AML2
CHEMBL2366220
 IC50 5.72 5.72 1919.0 1
KG-1
CHEMBL612264
 IC50 5.63 5.63 2367.0 1
NOMO-1
CHEMBL2366198
 IC50 5.59 5.59 2565.0 1
HL-60
CHEMBL383
 IC50 5.55 5.55 2818.0 1
Unchecked
CHEMBL612545
 IC50 5.46 5.46 3492.0 1
KCL-22
CHEMBL4296452
 IC50 5.43 5.43 3747.0 1
KG-1a
CHEMBL4296453
 IC50 5.42 5.42 3772.0 1
K562
CHEMBL385
 IC50 5.41 5.41 3866.0 1
THP-1
CHEMBL614245
 IC50 5.28 5.28 5201.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLM-13 IC50 = 390.0 nM 6.41 Antiproliferative activity against human MOLM-13 cells assessed as cell growth i... 35339838
MV4-11 IC50 = 394.0 nM 6.41 Antiproliferative activity against human MV4-11 cells assessed as cell growth in... 35339838
MOLT-4 IC50 = 1088.0 nM 5.96 Antiproliferative activity against human MOLT-4 cells assessed as cell growth in... 35339838
OCI-AML2 IC50 = 1919.0 nM 5.72 Antiproliferative activity against human OCI-AML2 cells assessed as cell growth ... 35339838
KG-1 IC50 = 2367.0 nM 5.63 Antiproliferative activity against human KG-1 cells assessed as cell growth inhi... 35339838
NOMO-1 IC50 = 2565.0 nM 5.59 Antiproliferative activity against human NOMO-1 cells assessed as cell growth in... 35339838
HL-60 IC50 = 2818.0 nM 5.55 Antiproliferative activity against human HL-60 cells assessed as cell growth inh... 35339838
Unchecked IC50 = 3492.0 nM 5.46 Antiproliferative activity against human PL21 cells assessed as cell growth inhi... 35339838
KCL-22 IC50 = 3747.0 nM 5.43 Antiproliferative activity against human KCL-22 cells assessed as cell growth in... 35339838
KG-1a IC50 = 3772.0 nM 5.42 Antiproliferative activity against human KG-1a cells assessed as cell growth inh... 35339838
K562 IC50 = 3866.0 nM 5.41 Antiproliferative activity against human K562 cells assessed as cell growth inhi... 35339838
THP-1 IC50 = 5201.0 nM 5.28 Antiproliferative activity against human THP-1 cells assessed as cell growth inh... 35339838

Literature References

PubMed DOI Target Context # Activities
35339838 10.1016/j.ejmech.2022.114292 MOLT-4 1
35339838 10.1016/j.ejmech.2022.114292 HL-60 1
35339838 10.1016/j.ejmech.2022.114292 KG-1 1
35339838 10.1016/j.ejmech.2022.114292 MOLM-13 1
35339838 10.1016/j.ejmech.2022.114292 MV4-11 1
35339838 10.1016/j.ejmech.2022.114292 KG-1a 1
35339838 10.1016/j.ejmech.2022.114292 NOMO-1 1
35339838 10.1016/j.ejmech.2022.114292 OCI-AML2 1
35339838 10.1016/j.ejmech.2022.114292 Unchecked 1
35339838 10.1016/j.ejmech.2022.114292 THP-1 1
35339838 10.1016/j.ejmech.2022.114292 K562 1
35339838 10.1016/j.ejmech.2022.114292 KCL-22 1

Data from ChEMBL 36 via Core Engine