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Compound Detail

CHEMBL3786593

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CCOC(=O)c1ccnc(CNCC(=O)N(CC)CCN(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3786593
Phase Preclinical
Structure Type MOL
InChI Key WCILOMUUNVPIKQ-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
0.76
ALogP
6
HBA
1
HBD
74.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H28N4O3
MW 336.44
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -1.63

Activity Summary

IC50 8 meas. best 7.31
EC50 1 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific demethylase 5B
CHEMBL3774295
 IC50 7.31 6.8675 49.0 4
Lysine-specific demethylase 4C
CHEMBL6175
 IC50 7.0 6.31 100.0 2
Lysine-specific demethylase 5A
CHEMBL2424504
 IC50 6.52 6.52 303.0 1
Lysine-specific demethylase 5C
CHEMBL2163176
 IC50 6.24 6.24 580.0 1
MM1.S
CHEMBL4296471
 EC50 5.51 5.51 3100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific demethylase 5B IC50 = 49.0 nM 7.31 Inhibition of KDM5B (unknown origin) 32883639
Lysine-specific demethylase 4C IC50 = 100.0 nM 7.0 Inhibition of KDM4C (1 to 349 residues) (unknown origin) expressed in Escherichi... 26710088
Lysine-specific demethylase 5B IC50 = 100.0 nM 7.0 Inhibition of KDM5B (1 to 809 residues) (unknown origin) expressed in Escherichi... 26710088
Lysine-specific demethylase 5B IC50 = 207.0 nM 6.68 Inhibition of KDM5B (unknown origin) incubated for 2 hrs by Alphascreen assay 38168630
Lysine-specific demethylase 5A IC50 = 303.0 nM 6.52 Inhibition of KDM5A (unknown origin ) by Alphascreen assay 34555614
Lysine-specific demethylase 5B IC50 = 330.0 nM 6.48 Inhibition of KDM5B (unknown origin ) by Alphascreen assay 34555614
Lysine-specific demethylase 5C IC50 = 580.0 nM 6.24 Inhibition of KDM5C (unknown origin ) by Alphascreen assay 34555614
Lysine-specific demethylase 4C IC50 = 2400.0 nM 5.62 Inhibition of KDM4C (unknown origin) 32883639
MM1.S EC50 = 3100.0 nM 5.51 Antiproliferative activity against human MM1.S cells assessed as reduction in ce... 34555614

Literature References

PubMed DOI Target Context # Activities
30392349 10.1021/acs.jmedchem.8b01219 Unchecked 4
26710088 10.1021/acs.jmedchem.5b01758 Lysine-specific demethylase 5B 2
30392349 10.1021/acs.jmedchem.8b01219 Lysine-specific demethylase 5A 2
38168630 10.1016/j.bmc.2023.117579 No relevant target 1
26710088 10.1021/acs.jmedchem.5b01758 Lysine-specific demethylase 4C 1
38168630 10.1016/j.bmc.2023.117579 ADMET 1
38168630 10.1016/j.bmc.2023.117579 Lysine-specific demethylase 5B 1
34555614 10.1016/j.ejmech.2021.113855 ZR-75-1 1
34555614 10.1016/j.ejmech.2021.113855 BT-474 1
34555614 10.1016/j.ejmech.2021.113855 MCF7 1
34555614 10.1016/j.ejmech.2021.113855 Lysine-specific demethylase 5C 1
34555614 10.1016/j.ejmech.2021.113855 Lysine-specific demethylase 5B 1
34555614 10.1016/j.ejmech.2021.113855 Lysine-specific demethylase 5A 1
34555614 10.1016/j.ejmech.2021.113855 MM1.S 1
32883639 10.1016/j.ejmech.2020.112760 Lysine-specific demethylase 4C 1
32883639 10.1016/j.ejmech.2020.112760 Lysine-specific demethylase 5B 1
29537847 10.1021/acs.jmedchem.8b00261 MCF7 1
29537847 10.1021/acs.jmedchem.8b00261 Lysine-specific demethylase 5A 1
26710088 10.1021/acs.jmedchem.5b01758 Lysine-specific demethylase 5C 1
26710088 10.1021/acs.jmedchem.5b01758 MCF7 1

Data from ChEMBL 36 via Core Engine