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Compound Detail

CHEMBL3128276

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C=CC(=O)Nc1ccnc(Sc2c(OC)nc(N3CCN(C)CC3)nc2OC)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3128276
Phase Preclinical
Structure Type MOL
InChI Key OFOBBRIOXWIASO-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
1.31
ALogP
10
HBA
1
HBD
105.6
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23N7O3S
MW 417.50
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.18

Activity Summary

IC50 8 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.92 5.92 1200.0 1
Kasumi 1
CHEMBL613988
 IC50 5.9 5.9 1250.0 2
MOLM-13
CHEMBL3706572
 IC50 5.4 5.4 4000.0 2
Unchecked
CHEMBL612545
 IC50 5.3 5.21 5000.0 2
SK-BR-3
CHEMBL613834
 IC50 5.12 5.12 7500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1200.0 nM 5.92 Growth inhibition of human SKBR3 cells after 72 hrs by Alamar Blue assay 24548207
Kasumi 1 IC50 = 1250.0 nM 5.9 Growth inhibition of human Kasumi-1 cells expressing p-gp/MDR1 after 72 hrs by A... 24548207
Kasumi 1 IC50 = 1250.0 nM 5.9 Cytotoxicity against human Kasumi-1 cells after 72 hrs by alamar blue assay 24548239
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
Unchecked IC50 = 5000.0 nM 5.3 Inhibition of Hsp70 in human SKBR3 cells assessed as RAF1 protein degradation by... 24548207
SK-BR-3 IC50 = 7500.0 nM 5.12 Induction of apoptosis in human SKBR3 cells assessed as PARP cleavage by Western... 24548207
Unchecked IC50 = 7500.0 nM 5.12 Inhibition of Hsp70 in human SKBR3 cells assessed as HER2 protein degradation by... 24548207

Literature References

PubMed DOI Target Context # Activities
24548207 10.1021/jm401551n 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

Data from ChEMBL 36 via Core Engine