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Compound Detail

CHEMBL4161088

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

Basic Information

ChEMBL ID CHEMBL4161088
Phase Preclinical
Structure Type MOL
InChI Key YLNSTENXXFAZTG-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

461.5
MW (Da)
4.54
ALogP
7
HBA
5
HBD
127.1
PSA (Ų)
0.30
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 C27H27NO6
MW 461.51
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 1.17

Activity Summary

IC50 9 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 6.52 6.52 300.0 1
HCT-116
CHEMBL394
 IC50 6.52 6.37 300.0 2
K562
CHEMBL385
 IC50 6.3 6.3 500.0 1
HeLa
CHEMBL399
 IC50 6.16 6.16 700.0 1
T-24
CHEMBL614774
 IC50 5.96 5.96 1100.0 1
Unchecked
CHEMBL612545
 IC50 5.8 5.8 1600.0 1
HMEC-1
CHEMBL4296433
 IC50 5.11 5.11 7800.0 1
L1210
CHEMBL386
 IC50 5.06 5.06 8800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 300.0 nM 6.52 Antiproliferative activity against p53 deficient human HCT116 cells after 72 hrs... 29137865
CCRF-CEM IC50 = 300.0 nM 6.52 Antiproliferative activity against human CEM cells after 72 hrs by MTT assay 29137865
K562 IC50 = 500.0 nM 6.3 Antiproliferative activity against human K562 cells after 72 hrs by MTT assay 29137865
HCT-116 IC50 = 600.0 nM 6.22 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 29137865
HeLa IC50 = 700.0 nM 6.16 Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay 29137865
T-24 IC50 = 1100.0 nM 5.96 Growth inhibition of human T24 cells after 72 hrs by cell impedance method 29137865
Unchecked IC50 = 1600.0 nM 5.8 Antiproliferative activity against human K562/4 cells after 72 hrs by MTT assay 29137865
HMEC-1 IC50 = 7800.0 nM 5.11 Antiproliferative activity against HMEC1 cells after 72 hrs by MTT assay 29137865
L1210 IC50 = 8800.0 nM 5.06 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 Unchecked 8
29137865 10.1016/j.ejmech.2017.10.055 T-24 8
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 HMEC-1 1

Data from ChEMBL 36 via Core Engine