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Compound Detail

CHEMBL4167223

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Cc1cc(O)c2c3c4c(cc(O)c13)C(C)(C)C(=O)c1c(O)c(CN3CCCCC3)c(O)c(c1-4)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4167223
Phase Preclinical
Structure Type MOL
InChI Key ZQHJSCCWKFSPIN-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

473.5
MW (Da)
4.64
ALogP
7
HBA
4
HBD
118.3
PSA (Ų)
0.33
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27NO6
MW 473.53
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness 0.97

Activity Summary

IC50 7 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.0 6.76 100.0 2
K562
CHEMBL385
 IC50 6.52 6.52 300.0 1
HeLa
CHEMBL399
 IC50 6.1 6.1 800.0 1
Unchecked
CHEMBL612545
 IC50 6.1 6.1 800.0 1
CCRF-CEM
CHEMBL382
 IC50 6.05 6.05 900.0 1
L1210
CHEMBL386
 IC50 5.47 5.47 3400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 100.0 nM 7.0 Antiproliferative activity against p53 deficient human HCT116 cells after 72 hrs... 29137865
K562 IC50 = 300.0 nM 6.52 Antiproliferative activity against human K562 cells after 72 hrs by MTT assay 29137865
HCT-116 IC50 = 300.0 nM 6.52 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 29137865
Unchecked IC50 = 800.0 nM 6.1 Antiproliferative activity against human K562/4 cells after 72 hrs by MTT assay 29137865
HeLa IC50 = 800.0 nM 6.1 Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay 29137865
CCRF-CEM IC50 = 900.0 nM 6.05 Antiproliferative activity against human CEM cells after 72 hrs by MTT assay 29137865
L1210 IC50 = 3400.0 nM 5.47 Antiproliferative activity against mouse L1210 cells after 72 hrs by MTT assay 29137865

Literature References

PubMed DOI Target Context # Activities
29137865 10.1016/j.ejmech.2017.10.055 HCT-116 2
29137865 10.1016/j.ejmech.2017.10.055 K562 1
29137865 10.1016/j.ejmech.2017.10.055 Unchecked 1
29137865 10.1016/j.ejmech.2017.10.055 L1210 1
29137865 10.1016/j.ejmech.2017.10.055 CCRF-CEM 1
29137865 10.1016/j.ejmech.2017.10.055 HeLa 1

Data from ChEMBL 36 via Core Engine