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Compound Detail

CHEMBL4167935

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Cc1cc(O)c2c3c4c(cc(O)c13)C(C)(C)C(=O)c1c(O)c(CN3CCC(N)CC3)c(O)c(c1-4)C2=O.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4167935
Phase Preclinical
Structure Type MOL
InChI Key XEHDSBCGPZWBFM-UHFFFAOYSA-N
Parent Compound CHEMBL4301775
Active Moiety CHEMBL4301775
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

488.5
MW (Da)
3.58
ALogP
8
HBA
5
HBD
144.3
PSA (Ų)
0.29
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 C28H30Cl2N2O6
MW 561.46
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness 0.96

Activity Summary

IC50 8 meas. best 6.22
Kd 1 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.22 6.22 600.0 1
HCT-116
CHEMBL394
 IC50 6.16 6.04 700.0 2
L1210
CHEMBL386
 IC50 6.1 6.1 800.0 1
CCRF-CEM
CHEMBL382
 IC50 5.64 5.64 2300.0 1
HeLa
CHEMBL399
 IC50 5.58 5.58 2600.0 1
Unchecked
CHEMBL612545
 IC50 5.39 5.39 4100.0 1
T-24
CHEMBL614774
 IC50 5.36 5.36 4400.0 1
Calf thymus DNA
CHEMBL612514
 Kd 5.09 5.09 8100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 600.0 nM 6.22 Antiproliferative activity against human K562 cells after 72 hrs by MTT assay 29137865
HCT-116 IC50 = 700.0 nM 6.16 Antiproliferative activity against p53 deficient human HCT116 cells after 72 hrs... 29137865
L1210 IC50 = 800.0 nM 6.1 Antiproliferative activity against mouse L1210 cells after 72 hrs by MTT assay 29137865
HCT-116 IC50 = 1200.0 nM 5.92 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 29137865
CCRF-CEM IC50 = 2300.0 nM 5.64 Antiproliferative activity against human CEM cells after 72 hrs by MTT assay 29137865
HeLa IC50 = 2600.0 nM 5.58 Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay 29137865
Unchecked IC50 = 4100.0 nM 5.39 Antiproliferative activity against human K562/4 cells after 72 hrs by MTT assay 29137865
T-24 IC50 = 4400.0 nM 5.36 Growth inhibition of human T24 cells after 72 hrs by cell impedance method 29137865
Calf thymus DNA Kd = 8100.0 nM 5.09 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 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 DNA topoisomerase 1 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