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Compound Detail

CHEMBL5209513

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CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c5c(sc4n3)CCc3cn(CCN4CCOCC4)cc3-5)cc2)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5209513
Phase Preclinical
Structure Type MOL
InChI Key KBVHZRRTESSXEA-UHFFFAOYSA-N
12
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

585.7
MW (Da)
5.89
ALogP
9
HBA
2
HBD
101.9
PSA (Ų)
0.26
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H35N7O3S
MW 585.73
Aromatic Rings 5
Heavy Atoms 42
NP-Likeness -1.78

Activity Summary

IC50 12 meas. best 6.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLM-13
CHEMBL3706572
 IC50 6.98 6.98 105.0 1
MV4-11
CHEMBL613835
 IC50 6.8 6.8 157.0 1
KG-1
CHEMBL612264
 IC50 5.71 5.71 1969.0 1
MOLT-4
CHEMBL614177
 IC50 5.7 5.7 1983.0 1
Unchecked
CHEMBL612545
 IC50 5.67 5.67 2145.0 1
OCI-AML2
CHEMBL2366220
 IC50 5.64 5.64 2311.0 1
HL-60
CHEMBL383
 IC50 5.38 5.38 4128.0 1
KCL-22
CHEMBL4296452
 IC50 5.35 5.35 4438.0 1
THP-1
CHEMBL614245
 IC50 5.34 5.34 4519.0 1
NOMO-1
CHEMBL2366198
 IC50 5.16 5.16 6857.0 1
KG-1a
CHEMBL4296453
 IC50 5.15 5.15 7007.0 1
K562
CHEMBL385
 IC50 4.88 4.88 13201.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLM-13 IC50 = 105.0 nM 6.98 Antiproliferative activity against human MOLM-13 cells assessed as cell growth i... 35339838
MV4-11 IC50 = 157.0 nM 6.8 Antiproliferative activity against human MV4-11 cells assessed as cell growth in... 35339838
KG-1 IC50 = 1969.0 nM 5.71 Antiproliferative activity against human KG-1 cells assessed as cell growth inhi... 35339838
MOLT-4 IC50 = 1983.0 nM 5.7 Antiproliferative activity against human MOLT-4 cells assessed as cell growth in... 35339838
Unchecked IC50 = 2145.0 nM 5.67 Antiproliferative activity against human PL21 cells assessed as cell growth inhi... 35339838
OCI-AML2 IC50 = 2311.0 nM 5.64 Antiproliferative activity against human OCI-AML2 cells assessed as cell growth ... 35339838
HL-60 IC50 = 4128.0 nM 5.38 Antiproliferative activity against human HL-60 cells assessed as cell growth inh... 35339838
KCL-22 IC50 = 4438.0 nM 5.35 Antiproliferative activity against human KCL-22 cells assessed as cell growth in... 35339838
THP-1 IC50 = 4519.0 nM 5.34 Antiproliferative activity against human THP-1 cells assessed as cell growth inh... 35339838
NOMO-1 IC50 = 6857.0 nM 5.16 Antiproliferative activity against human NOMO-1 cells assessed as cell growth in... 35339838
KG-1a IC50 = 7007.0 nM 5.15 Antiproliferative activity against human KG-1a cells assessed as cell growth inh... 35339838
K562 IC50 = 13201.0 nM 4.88 Antiproliferative activity against human K562 cells assessed as cell growth inhi... 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