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Compound Detail

CHEMBL4758982

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CCCCCCCCCCCCCCCCCCSCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)C1(NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H](N)CSCCCCCCCCCCCCCCCCCC)CCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4758982
Phase Preclinical
Structure Type MOL
InChI Key FLEHNZHPKJVWGD-DYYFIOKNSA-N
10
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

1316.0
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C71H124F2N10O6S2
MW 1315.97

Activity Summary

EC50 11 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KOPN-8
CHEMBL4296456
 EC50 6.0 6.0 1000.0 1
TF-1
CHEMBL612552
 EC50 5.38 5.38 4200.0 1
Unchecked
CHEMBL612545
 EC50 5.36 5.295 4400.0 2
NALM-6
CHEMBL614187
 EC50 5.25 5.25 5600.0 1
SEM
CHEMBL4296493
 EC50 5.21 5.21 6200.0 1
MOLT-4
CHEMBL614177
 EC50 5.19 5.19 6500.0 1
MV4-11
CHEMBL613835
 EC50 5.04 5.04 9200.0 1
THP-1
CHEMBL614245
 EC50 5.02 5.02 9500.0 1
HL-60
CHEMBL383
 EC50 4.91 4.91 12300.0 1
Jurkat
CHEMBL397
 EC50 4.66 4.66 21700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KOPN-8 EC50 = 1000.0 nM 6.0 Antiproliferative activity against human KOPN-8 cells assessed as growth inhibit... 31047753
TF-1 EC50 = 4200.0 nM 5.38 Antiproliferative activity against human TF1 cells assessed as growth inhibition... 31047753
Unchecked EC50 = 4400.0 nM 5.36 Antiproliferative activity against human CEM-R cells assessed as growth inhibiti... 31047753
NALM-6 EC50 = 5600.0 nM 5.25 Antiproliferative activity against human NALM6 cells assessed as growth inhibiti... 31047753
Unchecked EC50 = 5900.0 nM 5.23 Antiproliferative activity against human CEMTL cells assessed as growth inhibiti... 31047753
SEM EC50 = 6200.0 nM 5.21 Antiproliferative activity against human SEM cells assessed as growth inhibition... 31047753
MOLT-4 EC50 = 6500.0 nM 5.19 Antiproliferative activity against human MOLT-4 cells assessed as growth inhibit... 31047753
MV4-11 EC50 = 9200.0 nM 5.04 Antiproliferative activity against human MV4-11 cells assessed as growth inhibit... 31047753
THP-1 EC50 = 9500.0 nM 5.02 Antiproliferative activity against human THP1 cells assessed as growth inhibitio... 31047753
HL-60 EC50 = 12300.0 nM 4.91 Antiproliferative activity against human HL60 cells assessed as growth inhibitio... 31047753
Jurkat EC50 = 21700.0 nM 4.66 Antiproliferative activity against human Jurkat cells assessed as growth inhibit... 31047753

Literature References

PubMed DOI Target Context # Activities
31047753 10.1016/j.bmcl.2019.04.041 KOPN-8 19
31047753 10.1016/j.bmcl.2019.04.041 Unchecked 2
31047753 10.1016/j.bmcl.2019.04.041 Jurkat 1
31047753 10.1016/j.bmcl.2019.04.041 HL-60 1
31047753 10.1016/j.bmcl.2019.04.041 MOLT-4 1
31047753 10.1016/j.bmcl.2019.04.041 MV4-11 1
31047753 10.1016/j.bmcl.2019.04.041 NALM-6 1
31047753 10.1016/j.bmcl.2019.04.041 SEM 1
31047753 10.1016/j.bmcl.2019.04.041 THP-1 1
31047753 10.1016/j.bmcl.2019.04.041 TF-1 1

Data from ChEMBL 36 via Core Engine