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Compound Detail

CHEMBL4072042

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COC(=O)[C@H](NC(=O)COCCOCCOCCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4072042
Phase Preclinical
Structure Type MOL
InChI Key MVGCPIGVTXRNLD-UUWRZZSWSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

740.9
MW (Da)
3.47
ALogP
13
HBA
4
HBD
191.2
PSA (Ų)
0.10
QED
2
Ro5 Violations
20
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H52N4O11
MW 740.85
Aromatic Rings 3
Heavy Atoms 53
NP-Likeness -0.66

Activity Summary

IC50 10 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock protein HSP 90-alpha
CHEMBL3880
 IC50 7.85 7.85 14.0 1
NCI-H3122
CHEMBL4296475
 IC50 7.38 7.38 42.0 1
BT-474
CHEMBL614529
 IC50 7.24 7.24 57.0 1
U-87 MG
CHEMBL614247
 IC50 6.96 6.96 109.0 1
HCT-116
CHEMBL394
 IC50 6.94 6.94 116.0 1
MDA-MB-231
CHEMBL400
 IC50 6.89 6.89 130.0 1
DU-145
CHEMBL613508
 IC50 6.62 6.62 239.0 1
NCI-H460
CHEMBL396
 IC50 6.61 6.61 247.0 1
A549
CHEMBL392
 IC50 6.46 6.46 351.0 1
NCI-N87
CHEMBL614197
 IC50 6.25 6.25 564.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock protein HSP 90-alpha IC50 = 14.0 nM 7.85 Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to recombi... 27688186
NCI-H3122 IC50 = 42.0 nM 7.38 Antiproliferative activity against human NCI-H3122 cells after 72 hrs by SRB ass... 27688186
BT-474 IC50 = 57.0 nM 7.24 Antiproliferative activity against human BT474 cells after 72 hrs by SRB assay 27688186
U-87 MG IC50 = 109.0 nM 6.96 Antiproliferative activity against human U87MG cells after 72 hrs by SRB assay 27688186
HCT-116 IC50 = 116.0 nM 6.94 Antiproliferative activity against human HCT116 cells after 72 hrs by SRB assay 27688186
MDA-MB-231 IC50 = 130.0 nM 6.89 Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by SRB as... 27688186
DU-145 IC50 = 239.0 nM 6.62 Antiproliferative activity against human DU145 cells after 72 hrs by SRB assay 27688186
NCI-H460 IC50 = 247.0 nM 6.61 Antiproliferative activity against human NCI-H460 cells after 72 hrs by SRB assa... 27688186
A549 IC50 = 351.0 nM 6.46 Antiproliferative activity against human A549 cells after 72 hrs by SRB assay 27688186
NCI-N87 IC50 = 564.0 nM 6.25 Antiproliferative activity against human NCI-N87 cells after 72 hrs by SRB assay 27688186

Literature References

PubMed DOI Target Context # Activities
27688186 10.1016/j.ejmech.2016.09.043 Heat shock protein HSP90 4
27688186 10.1016/j.ejmech.2016.09.043 Heat shock protein HSP 90-alpha 1
27688186 10.1016/j.ejmech.2016.09.043 NCI-H3122 1
27688186 10.1016/j.ejmech.2016.09.043 A549 1
27688186 10.1016/j.ejmech.2016.09.043 NCI-H460 1
27688186 10.1016/j.ejmech.2016.09.043 HCT-116 1
27688186 10.1016/j.ejmech.2016.09.043 BT-474 1
27688186 10.1016/j.ejmech.2016.09.043 MDA-MB-231 1
27688186 10.1016/j.ejmech.2016.09.043 DU-145 1
27688186 10.1016/j.ejmech.2016.09.043 NCI-N87 1
27688186 10.1016/j.ejmech.2016.09.043 U-87 MG 1

Data from ChEMBL 36 via Core Engine