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Compound Detail

CHEMBL383189

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CC(C)NCCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL383189
Phase Preclinical
Structure Type MOL
InChI Key MWGWLDJLENCVRQ-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

465.4
MW (Da)
3.44
ALogP
9
HBA
2
HBD
100.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H21BrN6O2S
MW 465.38
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.95

Activity Summary

EC50 6 meas. best 7.41
IC50 5 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock protein HSP 90-alpha
CHEMBL3880
 EC50 7.41 7.41 38.8 1
Heat shock protein HSP 90-beta
CHEMBL4303
 EC50 7.41 6.2075 38.8 4
Unchecked
CHEMBL612545
 EC50 6.91 6.91 122.0 1
SK-BR-3
CHEMBL613834
 IC50 6.85 6.85 142.0 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 6.69 6.69 205.0 1
Heat shock protein HSP 90-beta
CHEMBL4303
 IC50 6.69 6.69 205.0 1
MDA-MB-468
CHEMBL614335
 IC50 6.57 6.5 270.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock protein HSP 90-beta EC50 = 38.8 nM 7.41 Inhibitory activity against Hsp90 in human breast cancer SKBr3 cell line 16392823
Heat shock protein HSP 90-alpha EC50 = 38.8 nM 7.41 biochemical assay: The biochemical assay tests competitive binding of compounds ... -
Heat shock protein HSP 90-beta EC50 = 55.4 nM 7.26 Inhibitory activity against Hsp90 in human breast cancer MDA-MB-468 cell line 16392823
Unchecked EC50 = 122.0 nM 6.91 Binding to JNPL3 brain Hsp90: The assay buffer (HFB) contained 20 mM HEPES (K) p... -
SK-BR-3 IC50 = 142.0 nM 6.85 Growth inhibition in human breast cancer SKBr3 cell line using SRB 16392823
Heat shock protein HSP 90-beta IC50 = 205.0 nM 6.69 Inhibition of Her2 degradation in human breast cancer SKBr3 cell line 16392823
Receptor tyrosine-protein kinase erbB-2 IC50 = 205.0 nM 6.69 biochemical assay: The biochemical assay tests competitive binding of compounds ... -
MDA-MB-468 IC50 = 270.0 nM 6.57 Growth inhibition in human breast cancer MDA-MB-468 cell line using SRB 16392823
MDA-MB-468 IC50 = 375.0 nM 6.43 Antimitotic activity in human breast cancer MDA-MB-468 cell line 16392823
Heat shock protein HSP 90-beta EC50 = 5200.0 nM 5.28 Binding affinity to Hsp90 in lung tissue 16392823
Heat shock protein HSP 90-beta EC50 = 13300.0 nM 4.88 Binding affinity to Hsp90 in heart tissue 16392823

Literature References

PubMed DOI Target Context # Activities
16392823 10.1021/jm0508078 Heat shock protein HSP 90-beta 7
16392823 10.1021/jm0508078 MDA-MB-468 2
16392823 10.1021/jm0508078 SK-BR-3 1
16392823 10.1021/jm0508078 MRC5 1
16392823 10.1021/jm0508078 Unchecked 1
16392823 10.1021/jm0508078 No relevant target 1

Data from ChEMBL 36 via Core Engine