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Compound Detail

CHEMBL453818

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CC1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C\C=C\1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL453818
Phase Preclinical
Structure Type MOL
InChI Key AEAGZTSEFUFUKN-IVTUIJOQSA-N
7
Targets
12
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

489.7
MW (Da)
5.04
ALogP
7
HBA
2
HBD
96.7
PSA (Ų)
0.56
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C27H39NO5S
MW 489.68
Aromatic Rings 1
Heavy Atoms 34
NP-Likeness 2.17

Activity Summary

IC50 12 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 7.96 7.8 11.0 2
HL-60
CHEMBL383
 IC50 7.75 7.675 18.0 2
MCF7
CHEMBL387
 IC50 7.55 7.44 28.0 2
NCI-H460
CHEMBL396
 IC50 7.47 7.4 34.0 2
NCI/ADR-RES
CHEMBL613829
 IC50 7.46 7.46 35.0 1
SF-268
CHEMBL613977
 IC50 7.4 7.22 40.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.6 6.6 250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 11.0 nM 7.96 Cytotoxicity against camptothecin-resistant human CCRF-CEM cells after 3 days by... 12141877
HL-60 IC50 = 18.0 nM 7.75 Cytotoxicity against mitoxantrone-resistant human HL60 cells after 3 days by SRB... 12141877
CCRF-CEM IC50 = 23.0 nM 7.64 Cytotoxicity against human CCRF-CEM cells after 3 days by SRB assay 12141877
HL-60 IC50 = 25.0 nM 7.6 Cytotoxicity against human HL60 cells after 3 days by SRB assay 12141877
MCF7 IC50 = 28.0 nM 7.55 Cytotoxicity against human MCF7 cells after 3 days by SRB assay 12141877
NCI-H460 IC50 = 34.0 nM 7.47 Cytotoxicity against human NCI-H460 cells after 3 days by SRB assay 12141877
NCI/ADR-RES IC50 = 35.0 nM 7.46 Cytotoxicity against human NCI/ADR-RES cells after 3 days by SRB assay 12141877
SF-268 IC50 = 40.0 nM 7.4 Cytotoxicity against human SF268 cells after 3 days by SRB assay 12141877
MCF7 IC50 = 47.0 nM 7.33 Cytotoxicity against human MCF7 cells after 3 days by SRB assay 14575429
NCI-H460 IC50 = 47.0 nM 7.33 Cytotoxicity against human NCI-H460 cells after 3 days by SRB assay 14575429
SF-268 IC50 = 92.0 nM 7.04 Cytotoxicity against human SF268 cells after 3 days by SRB assay 14575429
NON-PROTEIN TARGET IC50 = 250.0 nM 6.6 Cytotoxicity against human NCI/ADR cells after 3 days by SRB assay 14575429

Literature References

PubMed DOI Target Context # Activities
12141877 10.1021/np020120f HL-60 2
12141877 10.1021/np020120f CCRF-CEM 2
12141877 10.1021/np020120f MCF7 1
12141877 10.1021/np020120f NCI/ADR-RES 1
12141877 10.1021/np020120f SF-268 1
12141877 10.1021/np020120f NCI-H460 1
12141877 10.1021/np020120f Tubulin 1
14575429 10.1021/np030218+ MCF7 1
14575429 10.1021/np030218+ NON-PROTEIN TARGET 1
14575429 10.1021/np030218+ SF-268 1
14575429 10.1021/np030218+ NCI-H460 1

Data from ChEMBL 36 via Core Engine