Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4643925

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
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(=O)C2COc3ccccc3O2)CC1)C1=CCOC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4643925
Phase Preclinical
Structure Type MOL
InChI Key YRENACHKORYFMX-LBHPLXAESA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

740.9
MW (Da)
5.11
ALogP
11
HBA
0
HBD
120.9
PSA (Ų)
0.15
QED
3
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H48N2O9S2
MW 740.94
Aromatic Rings 1
Heavy Atoms 51
NP-Likeness 1.49

Activity Summary

IC50 9 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 5.47 5.47 3400.0 1
MCF7
CHEMBL387
 IC50 5.41 5.41 3920.0 1
Unchecked
CHEMBL612545
 IC50 5.25 5.0167 5590.0 3
HT-29
CHEMBL384
 IC50 5.04 5.04 9180.0 1
HuCC-A1
CHEMBL4513129
 IC50 4.76 4.76 17280.0 1
KB
CHEMBL398
 IC50 4.64 4.64 22700.0 1
A549
CHEMBL392
 IC50 4.63 4.63 23400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 3400.0 nM 5.47 Anticancer activity against mouse P388 cells assessed as reduction in cell viabi... 32527561
MCF7 IC50 = 3920.0 nM 5.41 Anticancer activity against human MCF7 cells assessed as reduction in cell viabi... 32527561
Unchecked IC50 = 5590.0 nM 5.25 Anticancer activity against human KKU055 cells assessed as reduction in cell via... 32527561
Unchecked IC50 = 6160.0 nM 5.21 Anticancer activity against human KKU-M213 cells assessed as reduction in cell v... 32527561
HT-29 IC50 = 9180.0 nM 5.04 Anticancer activity against human HT-29 cells assessed as reduction in cell viab... 32527561
HuCC-A1 IC50 = 17280.0 nM 4.76 Anticancer activity against human HuCCa1 cells assessed as reduction in cell via... 32527561
KB IC50 = 22700.0 nM 4.64 Anticancer activity against human KB cells assessed as reduction in cell viabili... 32527561
A549 IC50 = 23400.0 nM 4.63 Anticancer activity against human A549 cells assessed as reduction in cell viabi... 32527561
Unchecked IC50 = 25500.0 nM 4.59 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