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Compound Detail

CHEMBL4763090

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CCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C1CCCCC1)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4763090
Phase Preclinical
Structure Type MOL
InChI Key IUNVBOFUBVTUBZ-ZFDUPDKUSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

740.0
MW (Da)
6.10
ALogP
8
HBA
3
HBD
141.2
PSA (Ų)
0.17
QED
2
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H61N5O6S
MW 740.02
Aromatic Rings 2
Heavy Atoms 52
NP-Likeness -0.15

Activity Summary

EC50 3 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DEL
CHEMBL2366186
 EC50 9.7 9.7 0.2 1
L-540
CHEMBL2366153
 EC50 9.0 9.0 1.0 1
Unchecked
CHEMBL612545
 EC50 8.22 8.22 6.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DEL EC50 = 0.2 nM 9.7 Antiproliferative against human DEL cells incubated for 96 hrs by cellTiter-Glo ... 32527543
L-540 EC50 = 1.0 nM 9.0 Antiproliferative against human L540cy cells incubated for 96 hrs by cellTiter-G... 32527543
Unchecked EC50 = 6.0 nM 8.22 Antiproliferative against human DEL/BVR cells incubated for 96 hrs by cellTiter-... 32527543

Literature References

PubMed DOI Target Context # Activities
32527543 10.1016/j.bmcl.2020.127241 L-540 1
32527543 10.1016/j.bmcl.2020.127241 DEL 1
32527543 10.1016/j.bmcl.2020.127241 Unchecked 1
32527543 10.1016/j.bmcl.2020.127241 Tubulin 1

Data from ChEMBL 36 via Core Engine