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Compound Detail

CHEMBL4246861

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CCOP(=O)(CCCCCCNC(=S)SC[C@H](NC(C)=O)C(=O)O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4246861
Phase Preclinical
Structure Type MOL
InChI Key LBFBHUDXFCCPNY-BVFFRPSBSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

474.6
MW (Da)
3.38
ALogP
6
HBA
3
HBD
104.7
PSA (Ų)
0.21
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H31N2O5PS2
MW 474.59
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -0.20

Activity Summary

IC50 8 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.4 6.4 400.0 1
HL60/MX2
CHEMBL4296431
 IC50 6.16 6.16 700.0 1
LoVo
CHEMBL614721
 IC50 5.82 5.82 1500.0 1
4T1
CHEMBL612589
 IC50 5.72 5.72 1900.0 1
Unchecked
CHEMBL612545
 IC50 5.66 5.66 2200.0 1
MES-SA/Dx5
CHEMBL613827
 IC50 5.58 5.58 2600.0 1
MES-SA
CHEMBL614343
 IC50 5.55 5.55 2800.0 1
BALB/3T3
CHEMBL613876
 IC50 5.1 5.1 7900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 400.0 nM 6.4 Antiproliferative activity against human HL60 cells after 72 hrs by SRB assay 29945793
HL60/MX2 IC50 = 700.0 nM 6.16 Antiproliferative activity against human HL60/MX2 cells after 72 hrs by SRB assa... 29945793
LoVo IC50 = 1500.0 nM 5.82 Antiproliferative activity against human LoVo cells after 72 hrs by SRB assay 29945793
4T1 IC50 = 1900.0 nM 5.72 Antiproliferative activity against mouse 4T1 cells after 72 hrs by MTT assay 29945793
Unchecked IC50 = 2200.0 nM 5.66 Antiproliferative activity against human LoVo/DX cells after 72 hrs by SRB assay 29945793
MES-SA/Dx5 IC50 = 2600.0 nM 5.58 Antiproliferative activity against human MES-SA/Dx5 cells after 72 hrs by SRB as... 29945793
MES-SA IC50 = 2800.0 nM 5.55 Antiproliferative activity against human MES-SA cells after 72 hrs by SRB assay 29945793
BALB/3T3 IC50 = 7900.0 nM 5.1 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 1
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