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Compound Detail

CHEMBL5270399

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COc1ccc(-c2ocnc2-c2cc(Br)c(OC)c(OC)c2)cc1OCCCC(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5270399
Phase Preclinical
Structure Type MOL
InChI Key BPXGEDGFPFAGRC-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

507.3
MW (Da)
4.46
ALogP
8
HBA
2
HBD
112.3
PSA (Ų)
0.24
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23BrN2O7
MW 507.34
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.20

Activity Summary

IC50 9 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 7.75 7.75 18.0 1
MCF7
CHEMBL387
 IC50 7.75 7.75 18.0 1
EA.hy 926
CHEMBL4296410
 IC50 7.75 7.75 18.0 2
KB-V1
CHEMBL4296451
 IC50 7.75 7.75 18.0 1
518A2
CHEMBL4483222
 IC50 7.75 7.75 18.0 1
DLD-1
CHEMBL614285
 IC50 7.75 7.75 18.0 1
Histone deacetylase 1
CHEMBL325
 IC50 5.4 5.4 4000.0 1
Unchecked
CHEMBL612545
 IC50 4.62 4.62 23900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
EA.hy 926 IC50 = 18.0 nM 7.75 Antiproliferative activity against human EA.hy 926 cells assessed as cell growth... 34101463
MCF7 IC50 = 18.0 nM 7.75 Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth by M... 32791404
518A2 IC50 = 18.0 nM 7.75 Cytotoxicity against human 518A2 cells assessed as inhibition of cell growth by ... 32791404
HT-29 IC50 = 18.0 nM 7.75 Cytotoxicity against human HT-29 cells assessed as inhibition of cell growth by ... 32791404
DLD-1 IC50 = 18.0 nM 7.75 Cytotoxicity against human DLD-1 cells assessed as inhibition of cell growth by ... 32791404
KB-V1 IC50 = 18.0 nM 7.75 Cytotoxicity against human KB-V1 cells assessed as inhibition of cell growth by ... 32791404
EA.hy 926 IC50 = 18.0 nM 7.75 Cytotoxicity against human EA.hy 926 cells assessed as inhibition of cell growth... 32791404
Histone deacetylase 1 IC50 = 4000.0 nM 5.4 Inhibition of HDAC1 (unknown origin) 34101463
Unchecked IC50 = 23900.0 nM 4.62 Cytotoxicity against human HDFa cells assessed as inhibition of cell proliferati... 32791404

Literature References

PubMed DOI Target Context # Activities
32791404 10.1016/j.ejmech.2020.112679 Unchecked 4
32791404 10.1016/j.ejmech.2020.112679 ADMET 3
32791404 10.1016/j.ejmech.2020.112679 MCF7 2
32791404 10.1016/j.ejmech.2020.112679 518A2 2
32791404 10.1016/j.ejmech.2020.112679 HT-29 2
32791404 10.1016/j.ejmech.2020.112679 DLD-1 2
32791404 10.1016/j.ejmech.2020.112679 KB-V1 2
32791404 10.1016/j.ejmech.2020.112679 EA.hy 926 2
34101463 10.1021/acs.jmedchem.1c00100 Histone deacetylase 1 1
34101463 10.1021/acs.jmedchem.1c00100 EA.hy 926 1

Data from ChEMBL 36 via Core Engine