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Compound Detail

CHEMBL5567219

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CCOc1ccc(-c2nc(C(=O)NCCCCCCC(=O)NO)c3[nH]c(=O)n(-c4ccccc4OC)c3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5567219
Phase Preclinical
Structure Type MOL
InChI Key XVWZXKKHBRXLNK-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

548.6
MW (Da)
3.37
ALogP
9
HBA
4
HBD
160.5
PSA (Ų)
0.11
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32N6O6
MW 548.60
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.13

Activity Summary

IC50 11 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 7.4 7.4 40.0 1
CL1-0
CHEMBL4483232
 IC50 7.22 7.22 60.0 1
NCI-H1975
CHEMBL614348
 IC50 6.85 6.85 140.0 1
Histone deacetylase
CHEMBL2093865
 IC50 6.77 6.77 170.0 1
Unchecked
CHEMBL612545
 IC50 6.77 6.56 170.0 6
CL97
CHEMBL4513122
 IC50 6.62 6.62 240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 40.0 nM 7.4 Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell growt... 38141287
CL1-0 IC50 = 60.0 nM 7.22 Antiproliferative activity against human CL1-0 cells harboring wild-type EGFR as... 38141287
NCI-H1975 IC50 = 140.0 nM 6.85 Cytotoxicity against human NCI-H1975 cells assessed as inhibition of cell growth... 38141287
Histone deacetylase IC50 = 170.0 nM 6.77 Inhibition of HDAC in human HeLa cells nuclear extract 38141287
Unchecked IC50 = 170.0 nM 6.77 Antiproliferative activity against human CL1-5 cells harboring wild-type EGFR as... 38141287
CL97 IC50 = 240.0 nM 6.62 Antiproliferative activity against human CL97 cells harboring mutated EGFR asses... 38141287
Unchecked IC50 = 260.0 nM 6.58 Antiproliferative activity against human CL152 cells harboring wild-type EGFR as... 38141287
Unchecked IC50 = 270.0 nM 6.57 Antiproliferative activity against human CL141 cells harboring wild-type EGFR as... 38141287
Unchecked IC50 = 320.0 nM 6.5 Antiproliferative activity against human CL83 cells harboring wild-type EGFR ass... 38141287
Unchecked IC50 = 320.0 nM 6.5 Antiproliferative activity against human CL25 cells harboring mutated EGFR asses... 38141287
Unchecked IC50 = 360.0 nM 6.44 Antiproliferative activity against human CL100 cells harboring mutated EGFR asse... 38141287

Literature References

PubMed DOI Target Context # Activities
38141287 10.1016/j.ejmech.2023.116042 Unchecked 7
38141287 10.1016/j.ejmech.2023.116042 Histone deacetylase 1
38141287 10.1016/j.ejmech.2023.116042 NCI-H1975 1
38141287 10.1016/j.ejmech.2023.116042 CL1-0 1
38141287 10.1016/j.ejmech.2023.116042 CL97 1
38141287 10.1016/j.ejmech.2023.116042 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine