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Compound Detail

CHEMBL4166135

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

Basic Information

ChEMBL ID CHEMBL4166135
Phase Preclinical
Structure Type MOL
InChI Key VIGQRFHVULMYOM-UHFFFAOYSA-N
9
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
3.72
ALogP
7
HBA
4
HBD
118.3
PSA (Ų)
0.38
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 C25H23NO6
MW 433.46
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 1.22

Activity Summary

IC50 9 meas. best 6.22
Kd 1 meas. best 4.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 6.22 6.09 600.0 2
K562
CHEMBL385
 IC50 6.16 6.16 700.0 1
Unchecked
CHEMBL612545
 IC50 6.0 6.0 1000.0 1
T-24
CHEMBL614774
 IC50 5.33 5.33 4700.0 1
CCRF-CEM
CHEMBL382
 IC50 4.77 4.77 17100.0 1
L1210
CHEMBL386
 IC50 4.77 4.77 17000.0 1
HeLa
CHEMBL399
 IC50 4.55 4.55 28300.0 1
HMEC-1
CHEMBL4296433
 IC50 4.49 4.49 32600.0 1
Calf thymus DNA
CHEMBL612514
 Kd 4.47 4.47 34000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 600.0 nM 6.22 Antiproliferative activity against p53 deficient human HCT116 cells after 72 hrs... 29137865
K562 IC50 = 700.0 nM 6.16 Antiproliferative activity against human K562 cells after 72 hrs by MTT assay 29137865
Unchecked IC50 = 1000.0 nM 6.0 Antiproliferative activity against human K562/4 cells after 72 hrs by MTT assay 29137865
HCT-116 IC50 = 1100.0 nM 5.96 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 29137865
T-24 IC50 = 4700.0 nM 5.33 Growth inhibition of human T24 cells after 72 hrs by cell impedance method 29137865
L1210 IC50 = 17000.0 nM 4.77 Antiproliferative activity against mouse L1210 cells after 72 hrs by MTT assay 29137865
CCRF-CEM IC50 = 17100.0 nM 4.77 Antiproliferative activity against human CEM cells after 72 hrs by MTT assay 29137865
HeLa IC50 = 28300.0 nM 4.55 Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay 29137865
HMEC-1 IC50 = 32600.0 nM 4.49 Antiproliferative activity against HMEC1 cells after 72 hrs by MTT assay 29137865
Calf thymus DNA Kd = 34000.0 nM 4.47 Binding affinity to calf thymus double stranded DNA by Benesi-Hildebrand plot an... 29137865

Literature References

PubMed DOI Target Context # Activities
29137865 10.1016/j.ejmech.2017.10.055 Unchecked 8
29137865 10.1016/j.ejmech.2017.10.055 T-24 8
29137865 10.1016/j.ejmech.2017.10.055 Calf thymus DNA 3
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 L1210 1
29137865 10.1016/j.ejmech.2017.10.055 CCRF-CEM 1
29137865 10.1016/j.ejmech.2017.10.055 HeLa 1
29137865 10.1016/j.ejmech.2017.10.055 DNA topoisomerase 1 1
29137865 10.1016/j.ejmech.2017.10.055 HMEC-1 1

Data from ChEMBL 36 via Core Engine