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Compound Detail

CHEMBL3128273

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C=CC(=O)Nc1cc(N)nc(Sc2c(OCC)nc(N3CCN(C)CC3)nc2OCC)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3128273
Phase Preclinical
Structure Type MOL
InChI Key YBBRZWICSZOVDL-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
1.67
ALogP
11
HBA
2
HBD
131.6
PSA (Ų)
0.42
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H28N8O3S
MW 460.56
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.09

Activity Summary

IC50 9 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kasumi 1
CHEMBL613988
 IC50 6.05 6.05 890.0 2
Unchecked
CHEMBL612545
 IC50 6.0 5.7867 1000.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.96 5.96 1100.0 1
SK-BR-3
CHEMBL613834
 IC50 5.82 5.82 1500.0 1
MOLM-13
CHEMBL3706572
 IC50 5.4 5.4 4000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kasumi 1 IC50 = 890.0 nM 6.05 Growth inhibition of human Kasumi-1 cells expressing p-gp/MDR1 after 72 hrs by A... 24548207
Kasumi 1 IC50 = 890.0 nM 6.05 Cytotoxicity against human Kasumi-1 cells after 72 hrs by alamar blue assay 24548239
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of Hsp70 in human SKBR3 cells assessed as HER2 protein degradation by... 24548207
NON-PROTEIN TARGET IC50 = 1100.0 nM 5.96 Growth inhibition of human SKBR3 cells after 72 hrs by Alamar Blue assay 24548207
SK-BR-3 IC50 = 1500.0 nM 5.82 Induction of apoptosis in human SKBR3 cells assessed as PARP cleavage by Western... 24548207
Unchecked IC50 = 1730.0 nM 5.76 Inhibition of Hsp70 in human SKBR3 cells assessed as inhibition of HOP complex f... 24548207
Unchecked IC50 = 2500.0 nM 5.6 Inhibition of Hsp70 in human SKBR3 cells assessed as RAF1 protein degradation by... 24548207
MOLM-13 IC50 = 4000.0 nM 5.4 Induction of apoptosis in human MOLM13 assessed as caspase 3/7 activation using ... 24548207
MOLM-13 IC50 = 4000.0 nM 5.4 Induction of apoptosis in human MOLM13 cells assessed as caspase 3/7 activation ... 24548239

Literature References

PubMed DOI Target Context # Activities
24548207 10.1021/jm401551n Unchecked 4
24548239 10.1021/jm401552y Unchecked 2
24548207 10.1021/jm401551n Heat shock protein HSP 90-beta 1
24548207 10.1021/jm401551n NON-PROTEIN TARGET 1
24548207 10.1021/jm401551n SK-BR-3 1
24548207 10.1021/jm401551n MOLM-13 1
24548207 10.1021/jm401551n Kasumi 1 1
24548239 10.1021/jm401552y Kasumi 1 1
24548239 10.1021/jm401552y MOLM-13 1
24548239 10.1021/jm401552y SK-BR-3 1
24548239 10.1021/jm401552y NON-PROTEIN TARGET 1
24548239 10.1021/jm401552y Heat shock protein HSP 90-beta 1

Data from ChEMBL 36 via Core Engine