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Compound Detail

CHEMBL4641833

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C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C[C@H](SC(=S)N1CCOCC1)C1=CCOC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4641833
Phase Preclinical
Structure Type MOL
InChI Key WWDMDNONEPBBRV-SWJKKVKRSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

579.8
MW (Da)
4.46
ALogP
9
HBA
0
HBD
91.4
PSA (Ų)
0.19
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H41NO7S2
MW 579.78
Aromatic Rings 0
Heavy Atoms 39
NP-Likeness 1.94

Activity Summary

IC50 9 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.38 5.38 4140.0 1
HuCC-A1
CHEMBL4513129
 IC50 5.32 5.32 4790.0 1
Unchecked
CHEMBL612545
 IC50 5.29 5.2 5160.0 3
P388
CHEMBL389
 IC50 5.24 5.24 5740.0 1
KB
CHEMBL398
 IC50 5.22 5.22 5960.0 1
A549
CHEMBL392
 IC50 4.83 4.83 14750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 4140.0 nM 5.38 Anticancer activity against human HT-29 cells assessed as reduction in cell viab... 32527561
HuCC-A1 IC50 = 4790.0 nM 5.32 Anticancer activity against human HuCCa1 cells assessed as reduction in cell via... 32527561
Unchecked IC50 = 5160.0 nM 5.29 Anticancer activity against human KKU-M213 cells assessed as reduction in cell v... 32527561
Unchecked IC50 = 5240.0 nM 5.28 Anticancer activity against human KKU055 cells assessed as reduction in cell via... 32527561
P388 IC50 = 5740.0 nM 5.24 Anticancer activity against mouse P388 cells assessed as reduction in cell viabi... 32527561
KB IC50 = 5960.0 nM 5.22 Anticancer activity against human KB cells assessed as reduction in cell viabili... 32527561
Unchecked IC50 = 9250.0 nM 5.03 Anticancer activity against rat ASK cells assessed as reduction in cell viabilit... 32527561
A549 IC50 = 14750.0 nM 4.83 Anticancer activity against human A549 cells assessed as reduction in cell viabi... 32527561

Literature References

PubMed DOI Target Context # Activities
32527561 10.1016/j.bmcl.2020.127263 Unchecked 3
32527561 10.1016/j.bmcl.2020.127263 P388 1
32527561 10.1016/j.bmcl.2020.127263 KB 1
32527561 10.1016/j.bmcl.2020.127263 HT-29 1
32527561 10.1016/j.bmcl.2020.127263 MCF7 1
32527561 10.1016/j.bmcl.2020.127263 A549 1
32527561 10.1016/j.bmcl.2020.127263 HuCC-A1 1

Data from ChEMBL 36 via Core Engine