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Compound Detail

CHEMBL1643767

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

Basic Information

ChEMBL ID CHEMBL1643767
Phase Preclinical
Structure Type MOL
InChI Key RXKZEOMBVZELEA-MIEMEYRHSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

713.9
MW (Da)
4.75
ALogP
9
HBA
4
HBD
167.0
PSA (Ų)
0.16
QED
1
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C37H55N5O7S
MW 713.94
Aromatic Rings 2
Heavy Atoms 50
NP-Likeness 0.04

Activity Summary

IC50 2 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.44 5.44 3600.0 1
Tubulin
CHEMBL2111354
 IC50 5.2 5.2 6300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 3600.0 nM 5.44 Cytotoxicity against human HL60 cells after 72 hrs by MTT assay 21106374
Tubulin IC50 = 6300.0 nM 5.2 Inhibition of porcine brain tubulin polymerization by microtubule assembly assay 21106374

Literature References

PubMed DOI Target Context # Activities
21106374 10.1016/j.bmcl.2010.10.118 Tubulin 1
21106374 10.1016/j.bmcl.2010.10.118 HL-60 1
21106374 10.1016/j.bmcl.2010.10.118 HCT-116 1
21106374 10.1016/j.bmcl.2010.10.118 MCF7 1
21106374 10.1016/j.bmcl.2010.10.118 A549 1

Data from ChEMBL 36 via Core Engine