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Compound Detail

CHEMBL5437532

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CCC[C@@H](NC(=O)[C@]1(C)CSC(/C(C)=N/O)=N1)c1cc(OCC2CC2)cc(=O)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5437532
Phase Preclinical
Structure Type MOL
InChI Key FEAXXOSOWZCDTJ-NVUXMUDASA-N
5
Targets
6
Activities
2
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
3.14
ALogP
8
HBA
2
HBD
113.5
PSA (Ų)
0.36
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H27N3O5S
MW 421.52
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 0.02

Activity Summary

IC50 5 meas. best 8.89
Kd 1 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 8.89 8.845 1.3 2
A2780
CHEMBL614004
 IC50 8.85 8.85 1.4 1
A549
CHEMBL392
 IC50 8.82 8.82 1.5 1
Unchecked
CHEMBL612545
 IC50 8.49 8.49 3.2 1
Tubulin
CHEMBL2094134
 Kd 7.7 7.7 20.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.3167 hr Bos taurus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 1.3 nM 8.89 Antiproliferative activity against human HeLa cells expressing tubulin betaIII a... 38294341
A2780 IC50 = 1.4 nM 8.85 Antiproliferative activity against human A2780 cells assessed as inhibition of c... 38294341
A549 IC50 = 1.5 nM 8.82 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 38294341
HeLa IC50 = 1.6 nM 8.8 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 38294341
Unchecked IC50 = 3.2 nM 8.49 Antiproliferative activity against human A2780AD cells overexpressing P-gp asses... 38294341
Tubulin Kd = 20.0 nM 7.7 Displacement of fluorescent probe (R)-(+)-ethyl 5-amino2-methyl-1,2-dihydro-3-ph... 38294341

Literature References

PubMed DOI Target Context # Activities
38294341 10.1021/acs.jmedchem.3c01775 NCI-H460 14
38294341 10.1021/acs.jmedchem.3c01775 Tubulin 12
38294341 10.1021/acs.jmedchem.3c01775 Unchecked 4
38294341 10.1021/acs.jmedchem.3c01775 ADMET 4
38294341 10.1021/acs.jmedchem.3c01775 HeLa 2
38294341 10.1021/acs.jmedchem.3c01775 A549 1
38294341 10.1021/acs.jmedchem.3c01775 A2780 1

Data from ChEMBL 36 via Core Engine