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Compound Detail

CHEMBL4641827

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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(c2ccc(C)cc2)CC1)C1=CCOC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4641827
Phase Preclinical
Structure Type MOL
InChI Key DGQJOBGICFZIGX-SERMENIGSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

668.9
MW (Da)
6.26
ALogP
9
HBA
0
HBD
85.4
PSA (Ų)
0.14
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H48N2O6S2
MW 668.92
Aromatic Rings 1
Heavy Atoms 46
NP-Likeness 1.44

Activity Summary

IC50 9 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 5.26 5.26 5500.0 1
MCF7
CHEMBL387
 IC50 5.22 5.22 6060.0 1
Unchecked
CHEMBL612545
 IC50 5.19 4.8567 6490.0 3
HT-29
CHEMBL384
 IC50 5.08 5.08 8290.0 1
HuCC-A1
CHEMBL4513129
 IC50 4.76 4.76 17530.0 1
KB
CHEMBL398
 IC50 4.71 4.71 19450.0 1
A549
CHEMBL392
 IC50 4.56 4.56 27790.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 5500.0 nM 5.26 Anticancer activity against mouse P388 cells assessed as reduction in cell viabi... 32527561
MCF7 IC50 = 6060.0 nM 5.22 Anticancer activity against human MCF7 cells assessed as reduction in cell viabi... 32527561
Unchecked IC50 = 6490.0 nM 5.19 Anticancer activity against human KKU-M213 cells assessed as reduction in cell v... 32527561
HT-29 IC50 = 8290.0 nM 5.08 Anticancer activity against human HT-29 cells assessed as reduction in cell viab... 32527561
Unchecked IC50 = 14840.0 nM 4.83 Anticancer activity against human KKU055 cells assessed as reduction in cell via... 32527561
HuCC-A1 IC50 = 17530.0 nM 4.76 Anticancer activity against human HuCCa1 cells assessed as reduction in cell via... 32527561
KB IC50 = 19450.0 nM 4.71 Anticancer activity against human KB cells assessed as reduction in cell viabili... 32527561
A549 IC50 = 27790.0 nM 4.56 Anticancer activity against human A549 cells assessed as reduction in cell viabi... 32527561
Unchecked IC50 = 27970.0 nM 4.55 Anticancer activity against rat ASK cells assessed as reduction in cell viabilit... 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