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Compound Detail

CHEMBL5173318

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CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c5c(sc4n3)CCc3cn(S(=O)(=O)c4ccccc4)cc3-5)cc2)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5173318
Phase Preclinical
Structure Type MOL
InChI Key JLHKDOXRJWIAFW-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

612.7
MW (Da)
6.80
ALogP
9
HBA
2
HBD
123.5
PSA (Ų)
0.22
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H28N6O4S2
MW 612.74
Aromatic Rings 6
Heavy Atoms 43
NP-Likeness -1.66

Activity Summary

IC50 4 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLM-13
CHEMBL3706572
 IC50 5.26 5.26 5468.0 1
MV4-11
CHEMBL613835
 IC50 4.83 4.83 14901.0 1
K562
CHEMBL385
 IC50 4.77 4.77 17141.0 1
OCI-AML2
CHEMBL2366220
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLM-13 IC50 = 5468.0 nM 5.26 Antiproliferative activity against human MOLM-13 cells assessed as cell growth i... 35339838
MV4-11 IC50 = 14901.0 nM 4.83 Antiproliferative activity against human MV4-11 cells assessed as cell growth in... 35339838
K562 IC50 = 17141.0 nM 4.77 Antiproliferative activity against human K562 cells assessed as cell growth inhi... 35339838
OCI-AML2 IC50 = 100000.0 nM 4.0 Antiproliferative activity against human OCI-AML2 cells assessed as cell growth ... 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