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Compound Detail

CHEMBL5423568

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C#CCN(C)CCCOc1ccc(N(C)C(=O)c2cc(C(C)C)c(O)cc2O)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5423568
Phase Preclinical
Structure Type MOL
InChI Key JHKZNXCXUMFEOS-UHFFFAOYSA-N
9
Targets
13
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

445.0
MW (Da)
4.49
ALogP
5
HBA
2
HBD
73.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29ClN2O4
MW 444.96
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.95

Activity Summary

IC50 13 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock protein HSP 90-alpha
CHEMBL3880
 IC50 7.72 7.72 19.0 1
U-87 MG
CHEMBL614247
 IC50 6.46 6.46 350.0 1
LN-229
CHEMBL4296459
 IC50 6.4 6.4 400.0 1
T98G
CHEMBL614775
 IC50 6.34 6.34 460.0 1
Unchecked
CHEMBL612545
 IC50 6.14 5.842 730.0 5
U-251
CHEMBL615022
 IC50 6.08 6.08 840.0 1
A549
CHEMBL392
 IC50 5.78 5.78 1680.0 1
Amine oxidase [flavin-containing] A
CHEMBL3681
 IC50 5.75 5.75 1770.0 1
A 172
CHEMBL614512
 IC50 5.48 5.48 3310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock protein HSP 90-alpha IC50 = 19.0 nM 7.72 Inhibition of human recombinant HSP90alpha preincubated for 30 mins followed by ... 37172473
U-87 MG IC50 = 350.0 nM 6.46 Antiproliferative activity against human U-87 MG cells assessed as inhibition of... 37172473
LN-229 IC50 = 400.0 nM 6.4 Antiproliferative activity against human LN-229 cells assessed as inhibition of ... 37172473
T98G IC50 = 460.0 nM 6.34 Antiproliferative activity against human T98G cells assessed as inhibition of ce... 37172473
Unchecked IC50 = 730.0 nM 6.14 Antiproliferative activity against mouse GL26 cells assessed as inhibition of ce... 37172473
U-251 IC50 = 840.0 nM 6.08 Antiproliferative activity against human Temozolomide-resistant U-251 cells asse... 37172473
Unchecked IC50 = 860.0 nM 6.07 Antiproliferative activity against human patient-derived, TMZ-resistant and conc... 37172473
Unchecked IC50 = 1460.0 nM 5.84 Antiproliferative activity against human U373 MG cells assessed as inhibition of... 37172473
A549 IC50 = 1680.0 nM 5.78 Antiproliferative activity against human Temozolomide-sensitive U-251 cells asse... 37172473
Amine oxidase [flavin-containing] A IC50 = 1770.0 nM 5.75 Inhibition of MAO A in mouse GL26 cells preincubated for 20 mins followed by 14C... 37172473
Unchecked IC50 = 2530.0 nM 5.6 Antiproliferative activity against human patient-derived TMZ-resistant GBM cells... 37172473
Unchecked IC50 = 2730.0 nM 5.56 Antiproliferative activity against human patient-derived P3 cell assessed as inh... 37172473
A 172 IC50 = 3310.0 nM 5.48 Antiproliferative activity against human A-172 cells assessed as inhibition of c... 37172473

Literature References

PubMed DOI Target Context # Activities
37172473 10.1016/j.ejmech.2023.115459 Unchecked 14
37172473 10.1016/j.ejmech.2023.115459 A549 2
37172473 10.1016/j.ejmech.2023.115459 U-251 2
37172473 10.1016/j.ejmech.2023.115459 SF-268 1
37172473 10.1016/j.ejmech.2023.115459 SW-620 1
37172473 10.1016/j.ejmech.2023.115459 NCI-H522 1
37172473 10.1016/j.ejmech.2023.115459 NCI-H460 1
37172473 10.1016/j.ejmech.2023.115459 RPMI-8226 1
37172473 10.1016/j.ejmech.2023.115459 K562 1
37172473 10.1016/j.ejmech.2023.115459 HL-60 1
37172473 10.1016/j.ejmech.2023.115459 SNB-75 1
37172473 10.1016/j.ejmech.2023.115459 SNB-19 1
37172473 10.1016/j.ejmech.2023.115459 SF-539 1
37172473 10.1016/j.ejmech.2023.115459 SF-295 1
37172473 10.1016/j.ejmech.2023.115459 Amine oxidase [flavin-containing] A 1
37172473 10.1016/j.ejmech.2023.115459 ADMET 1
37172473 10.1016/j.ejmech.2023.115459 T98G 1
37172473 10.1016/j.ejmech.2023.115459 A 172 1
37172473 10.1016/j.ejmech.2023.115459 LN-229 1
37172473 10.1016/j.ejmech.2023.115459 U-87 MG 1

Data from ChEMBL 36 via Core Engine