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Compound Detail

CHEMBL4850758

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CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccc(-c3ccncc3)cc2)c2cc3c(cc2O)OCO3)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4850758
Phase Preclinical
Structure Type MOL
InChI Key UMKHMAZNAYZVDJ-OSMGYRLQSA-N
6
Targets
8
Activities
3
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

489.6
MW (Da)
4.87
ALogP
7
HBA
2
HBD
93.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31N3O5
MW 489.57
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.69

Activity Summary

IC50 6 meas. best 7.64
Kd 1 meas. best 7.44
Ki 1 meas. best 6.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 4D
CHEMBL6138
 IC50 7.64 7.64 23.0 1
Lysine-specific demethylase 4D
CHEMBL6138
 Kd 7.44 7.44 36.0 1
Lysine-specific demethylase 4D
CHEMBL6138
 Ki 6.53 6.53 293.0 1
HCT-116
CHEMBL394
 IC50 4.97 4.97 10730.0 1
SW480
CHEMBL612544
 IC50 4.97 4.97 10700.0 1
SW-620
CHEMBL612262
 IC50 4.72 4.72 19200.0 1
Lysine-specific demethylase 6A
CHEMBL2069164
 IC50 4.43 4.43 37080.0 1
Unchecked
CHEMBL612545
 IC50 4.08 4.08 82660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 4D IC50 = 23.0 nM 7.64 Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotiny... 34237635
Lysine-specific demethylase 4D Kd = 36.0 nM 7.44 Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) assessed as e... 34237635
Lysine-specific demethylase 4D Ki = 293.0 nM 6.53 Mixed inhibition of human KDM4D expressed in Escherichia coli BL21(DE3) using H3... 34237635
HCT-116 IC50 = 10730.0 nM 4.97 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 34237635
SW480 IC50 = 10700.0 nM 4.97 Antiproliferative activity against human SW480 cells assessed as reduction in ce... 34237635
SW-620 IC50 = 19200.0 nM 4.72 Antiproliferative activity against human SW-620 cells assessed as reduction in c... 34237635
Lysine-specific demethylase 6A IC50 = 37080.0 nM 4.43 Inhibition of KDM6A (unknown origin) by AlphaLISA assay 34237635
Unchecked IC50 = 82660.0 nM 4.08 Inhibition of KDM7B (unknown origin) by AlphaLISA assay 34237635

Literature References

PubMed DOI Target Context # Activities
34237635 10.1016/j.ejmech.2021.113662 Lysine-specific demethylase 4D 9
34237635 10.1016/j.ejmech.2021.113662 Unchecked 7
34237635 10.1016/j.ejmech.2021.113662 HCT-116 7
34237635 10.1016/j.ejmech.2021.113662 SW-620 2
34237635 10.1016/j.ejmech.2021.113662 SW480 2
34237635 10.1016/j.ejmech.2021.113662 HeLa 1
34237635 10.1016/j.ejmech.2021.113662 FaDu 1
34237635 10.1016/j.ejmech.2021.113662 DU-145 1
34237635 10.1016/j.ejmech.2021.113662 SMMC-7721 1
34237635 10.1016/j.ejmech.2021.113662 Huh-7 1
34237635 10.1016/j.ejmech.2021.113662 HepG2 1
34237635 10.1016/j.ejmech.2021.113662 NCI-H1792 1
34237635 10.1016/j.ejmech.2021.113662 A549 1
34237635 10.1016/j.ejmech.2021.113662 Lysine-specific demethylase 6A 1
34237635 10.1016/j.ejmech.2021.113662 Lysine-specific demethylase 5A 1
34237635 10.1016/j.ejmech.2021.113662 Lysine-specific demethylase 4A 1
34237635 10.1016/j.ejmech.2021.113662 Lysine-specific demethylase 3B 1

Data from ChEMBL 36 via Core Engine