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Compound Detail

CHEMBL4643395

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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)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C1=CCOC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4643395
Phase Preclinical
Structure Type MOL
InChI Key QGRSKDQDRXJMBQ-LKPWISSMSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

745.0
MW (Da)
7.54
ALogP
9
HBA
0
HBD
85.4
PSA (Ų)
0.11
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H52N2O6S2
MW 745.02
Aromatic Rings 2
Heavy Atoms 52
NP-Likeness 1.33

Activity Summary

IC50 2 meas. best 4.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 4.44 4.44 36500.0 1
MCF7
CHEMBL387
 IC50 4.37 4.37 42300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 36500.0 nM 4.44 Anticancer activity against mouse P388 cells assessed as reduction in cell viabi... 32527561
MCF7 IC50 = 42300.0 nM 4.37 Anticancer activity against human MCF7 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