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Compound Detail

CHEMBL5426666

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

Basic Information

ChEMBL ID CHEMBL5426666
Phase Preclinical
Structure Type MOL
InChI Key UGMCCVYCFXAQTN-UHFFFAOYSA-N
9
Targets
13
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

459.0
MW (Da)
4.88
ALogP
5
HBA
2
HBD
73.2
PSA (Ų)
0.39
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31ClN2O4
MW 458.99
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.08

Activity Summary

IC50 13 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock protein HSP 90-alpha
CHEMBL3880
 IC50 7.8 7.8 16.0 1
U-251
CHEMBL615022
 IC50 6.58 6.58 260.0 1
LN-229
CHEMBL4296459
 IC50 6.51 6.51 310.0 1
U-87 MG
CHEMBL614247
 IC50 6.44 6.44 360.0 1
T98G
CHEMBL614775
 IC50 6.34 6.34 460.0 1
Unchecked
CHEMBL612545
 IC50 6.31 5.98 490.0 5
A 172
CHEMBL614512
 IC50 6.05 6.05 890.0 1
A549
CHEMBL392
 IC50 5.96 5.96 1090.0 1
Amine oxidase [flavin-containing] A
CHEMBL3681
 IC50 5.34 5.34 4580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock protein HSP 90-alpha IC50 = 16.0 nM 7.8 Inhibition of human recombinant HSP90alpha preincubated for 30 mins followed by ... 37172473
U-251 IC50 = 260.0 nM 6.58 Antiproliferative activity against human Temozolomide-resistant U-251 cells asse... 37172473
LN-229 IC50 = 310.0 nM 6.51 Antiproliferative activity against human LN-229 cells assessed as inhibition of ... 37172473
U-87 MG IC50 = 360.0 nM 6.44 Antiproliferative activity against human U-87 MG 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 = 490.0 nM 6.31 Antiproliferative activity against mouse GL26 cells assessed as inhibition of ce... 37172473
Unchecked IC50 = 680.0 nM 6.17 Antiproliferative activity against human patient-derived, TMZ-resistant and conc... 37172473
Unchecked IC50 = 890.0 nM 6.05 Antiproliferative activity against human U373 MG cells assessed as inhibition of... 37172473
A 172 IC50 = 890.0 nM 6.05 Antiproliferative activity against human A-172 cells assessed as inhibition of c... 37172473
A549 IC50 = 1090.0 nM 5.96 Antiproliferative activity against human Temozolomide-sensitive U-251 cells asse... 37172473
Unchecked IC50 = 1450.0 nM 5.84 Antiproliferative activity against human patient-derived TMZ-resistant GBM cells... 37172473
Unchecked IC50 = 2930.0 nM 5.53 Antiproliferative activity against human patient-derived P3 cell assessed as inh... 37172473
Amine oxidase [flavin-containing] A IC50 = 4580.0 nM 5.34 Inhibition of MAO A in mouse GL26 cells preincubated for 20 mins followed by 14C... 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-295 1
37172473 10.1016/j.ejmech.2023.115459 SW-620 1
37172473 10.1016/j.ejmech.2023.115459 HCT-116 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 Amine oxidase [flavin-containing] A 1
37172473 10.1016/j.ejmech.2023.115459 SF-268 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