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Compound Detail

CHEMBL4248286

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CC(=O)N[C@@H](CSC(=S)NCCCCCCP(=O)(OC(C)C)OC(C)C)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4248286
Phase Preclinical
Structure Type MOL
InChI Key HEVQXXCKBICZTR-INIZCTEOSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

470.6
MW (Da)
3.79
ALogP
7
HBA
3
HBD
114.0
PSA (Ų)
0.19
QED
0
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H35N2O6PS2
MW 470.59
Aromatic Rings 0
Heavy Atoms 29
NP-Likeness -0.16

Activity Summary

IC50 8 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.22 6.22 600.0 1
LoVo
CHEMBL614721
 IC50 5.75 5.75 1800.0 1
4T1
CHEMBL612589
 IC50 5.6 5.6 2500.0 1
HL60/MX2
CHEMBL4296431
 IC50 5.52 5.52 3000.0 1
Unchecked
CHEMBL612545
 IC50 5.47 5.47 3400.0 1
MES-SA
CHEMBL614343
 IC50 5.0 5.0 9900.0 1
MES-SA/Dx5
CHEMBL613827
 IC50 4.99 4.99 10300.0 1
BALB/3T3
CHEMBL613876
 IC50 4.96 4.96 10900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 600.0 nM 6.22 Antiproliferative activity against human HL60 cells after 72 hrs by SRB assay 29945793
LoVo IC50 = 1800.0 nM 5.75 Antiproliferative activity against human LoVo cells after 72 hrs by SRB assay 29945793
4T1 IC50 = 2500.0 nM 5.6 Antiproliferative activity against mouse 4T1 cells after 72 hrs by MTT assay 29945793
HL60/MX2 IC50 = 3000.0 nM 5.52 Antiproliferative activity against human HL60/MX2 cells after 72 hrs by SRB assa... 29945793
Unchecked IC50 = 3400.0 nM 5.47 Antiproliferative activity against human LoVo/DX cells after 72 hrs by SRB assay 29945793
MES-SA IC50 = 9900.0 nM 5.0 Antiproliferative activity against human MES-SA cells after 72 hrs by SRB assay 29945793
MES-SA/Dx5 IC50 = 10300.0 nM 4.99 Antiproliferative activity against human MES-SA/Dx5 cells after 72 hrs by SRB as... 29945793
BALB/3T3 IC50 = 10900.0 nM 4.96 Antiproliferative activity against mouse BALB/3T3 cells after 72 hrs by MTT assa... 29945793

Literature References

PubMed DOI Target Context # Activities
29945793 10.1016/j.bmcl.2018.06.042 LoVo 3
29945793 10.1016/j.bmcl.2018.06.042 Unchecked 2
29945793 10.1016/j.bmcl.2018.06.042 BALB/3T3 1
29945793 10.1016/j.bmcl.2018.06.042 4T1 1
29945793 10.1016/j.bmcl.2018.06.042 MES-SA 1
29945793 10.1016/j.bmcl.2018.06.042 MES-SA/Dx5 1
29945793 10.1016/j.bmcl.2018.06.042 HL-60 1
29945793 10.1016/j.bmcl.2018.06.042 HL60/MX2 1

Data from ChEMBL 36 via Core Engine