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Compound Detail

CHEMBL511618

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CO[C@H]1C[C@H](C)Cc2cc(cc(Cl)c2O)NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL511618
Phase Preclinical
Structure Type MOL
InChI Key BNJLLGCOAADABB-WCTXHBHRSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

553.1
MW (Da)
4.73
ALogP
7
HBA
4
HBD
140.3
PSA (Ų)
0.31
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C28H41ClN2O7
MW 553.10
Aromatic Rings 1
Heavy Atoms 38
NP-Likeness 1.79

Activity Summary

IC50 8 meas. best 7.27
Kd 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock protein HSP 90-alpha
CHEMBL3880
 Kd 7.3 7.3 50.0 1
SK-BR-3
CHEMBL613834
 IC50 7.27 7.265 54.0 2
MCF7
CHEMBL387
 IC50 7.24 7.2 57.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.05 7.05 89.0 1
HCT-116
CHEMBL394
 IC50 6.92 6.92 120.0 1
SK-OV-3
CHEMBL614925
 IC50 6.85 6.85 141.0 1
NCI-H596
CHEMBL612256
 IC50 6.72 6.72 190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock protein HSP 90-alpha Kd = 50.0 nM 7.3 Binding affinity to human recombinant Hsp90alpha N-terminal domain by scintillat... 19231864
SK-BR-3 IC50 = 54.0 nM 7.27 Cytotoxicity against human SKBR3 cells after 72 hrs in presence of NQO1 inhibito... 19231864
SK-BR-3 IC50 = 55.0 nM 7.26 Cytotoxicity against human SKBR3 cells after 72 hrs 19231864
MCF7 IC50 = 57.0 nM 7.24 Cytotoxicity against human MCF7 cells after 72 hrs 19231864
MCF7 IC50 = 69.0 nM 7.16 Cytotoxicity against human MCF7 cells after 72 hrs in presence of NQO1 inhibitor... 19231864
NON-PROTEIN TARGET IC50 = 89.0 nM 7.05 Cytotoxicity against NQ01-deficient human MDA468 cells after 72 hrs 19231864
HCT-116 IC50 = 120.0 nM 6.92 Cytotoxicity against human HCT116 cells after 72 hrs 19231864
SK-OV-3 IC50 = 141.0 nM 6.85 Cytotoxicity against human SKOV3 cells after 72 hrs 19231864
NCI-H596 IC50 = 190.0 nM 6.72 Cytotoxicity against NQ01-deficient human NCI-H596 cells after 72 hrs 19231864

Literature References

PubMed DOI Target Context # Activities
19231864 10.1021/jm900012a Mus musculus 6
19231864 10.1021/jm900012a COLO 205 3
19231864 10.1021/jm900012a Heat shock protein HSP 90-alpha 2
19231864 10.1021/jm900012a SK-BR-3 2
19231864 10.1021/jm900012a MCF7 2
19231864 10.1021/jm900012a SK-OV-3 1
19231864 10.1021/jm900012a HCT-116 1
19231864 10.1021/jm900012a NON-PROTEIN TARGET 1
19231864 10.1021/jm900012a NCI-H596 1

Data from ChEMBL 36 via Core Engine