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Compound Detail

CHEMBL5207073

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COc1cc(C(=O)c2nc(N3CCCC3)nc3ccsc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5207073
Phase Preclinical
Structure Type MOL
InChI Key GIBQHIHBCJWSKL-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names

Molecular Properties

399.5
MW (Da)
3.55
ALogP
8
HBA
0
HBD
73.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N3O4S
MW 399.47
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.02

Activity Summary

IC50 6 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 8.52 8.52 3.0 1
HL-60
CHEMBL383
 IC50 8.1 8.1 8.0 1
A549
CHEMBL392
 IC50 7.85 7.85 14.0 1
HCT-116
CHEMBL394
 IC50 7.68 7.68 21.0 1
Unchecked
CHEMBL612545
 IC50 7.61 7.61 24.4 1
Tubulin
CHEMBL2111354
 IC50 5.8 5.8 1600.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 40.8 mL.min-1.g-1 Rattus norvegicus
T1/2 0.2833 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 3.0 nM 8.52 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 35635956
HL-60 IC50 = 8.0 nM 8.1 Antiproliferative activity against human HL-60 cells assessed as reduction in ce... 35635956
A549 IC50 = 14.0 nM 7.85 Antiproliferative activity against human A549 cells assessed as reduction in cel... 35635956
HCT-116 IC50 = 21.0 nM 7.68 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 35635956
Unchecked IC50 = 24.4 nM 7.61 Antiproliferative activity against human A549/PTX cells assessed as reduction in... 35635956
Tubulin IC50 = 1600.0 nM 5.8 Inhibition of pig brain tubulin polymerization incubated for 19 mins by spectrop... 35635956

Literature References

PubMed DOI Target Context # Activities
35635956 10.1016/j.ejmech.2022.114466 HeLa 75
35635956 10.1016/j.ejmech.2022.114466 ADMET 3
35635956 10.1016/j.ejmech.2022.114466 Unchecked 2
35635956 10.1016/j.ejmech.2022.114466 Tubulin 2
35635956 10.1016/j.ejmech.2022.114466 HL-60 1
35635956 10.1016/j.ejmech.2022.114466 HCT-116 1
35635956 10.1016/j.ejmech.2022.114466 A549 1
35635956 10.1016/j.ejmech.2022.114466 HUVEC 1

Data from ChEMBL 36 via Core Engine