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Compound Detail

CHEMBL4644193

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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)N(C)Cc1ccc(F)cc1)C1=CCOC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4644193
Phase Preclinical
Structure Type MOL
InChI Key SWLFCIIPBWBGBI-AFKAFKMZSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

631.8
MW (Da)
6.40
ALogP
8
HBA
0
HBD
82.1
PSA (Ų)
0.13
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H42FNO6S2
MW 631.83
Aromatic Rings 1
Heavy Atoms 43
NP-Likeness 1.61

Activity Summary

IC50 9 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.17 6.17 680.0 1
Unchecked
CHEMBL612545
 IC50 5.52 5.1933 3040.0 3
P388
CHEMBL389
 IC50 5.45 5.45 3590.0 1
HT-29
CHEMBL384
 IC50 5.21 5.21 6140.0 1
HuCC-A1
CHEMBL4513129
 IC50 5.11 5.11 7780.0 1
A549
CHEMBL392
 IC50 4.93 4.93 11630.0 1
KB
CHEMBL398
 IC50 4.59 4.59 25670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 680.0 nM 6.17 Anticancer activity against human MCF7 cells assessed as reduction in cell viabi... 32527561
Unchecked IC50 = 3040.0 nM 5.52 Anticancer activity against human KKU055 cells assessed as reduction in cell via... 32527561
P388 IC50 = 3590.0 nM 5.45 Anticancer activity against mouse P388 cells assessed as reduction in cell viabi... 32527561
Unchecked IC50 = 5150.0 nM 5.29 Anticancer activity against human KKU-M213 cells assessed as reduction in cell v... 32527561
HT-29 IC50 = 6140.0 nM 5.21 Anticancer activity against human HT-29 cells assessed as reduction in cell viab... 32527561
HuCC-A1 IC50 = 7780.0 nM 5.11 Anticancer activity against human HuCCa1 cells assessed as reduction in cell via... 32527561
A549 IC50 = 11630.0 nM 4.93 Anticancer activity against human A549 cells assessed as reduction in cell viabi... 32527561
Unchecked IC50 = 16850.0 nM 4.77 Anticancer activity against rat ASK cells assessed as reduction in cell viabilit... 32527561
KB IC50 = 25670.0 nM 4.59 Anticancer activity against human KB cells assessed as reduction in cell viabili... 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