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Compound Detail

CHEMBL5201233

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CC(C)(C)OC(=O)N1CCN(C(=S)SCC(=O)Nc2ccc(C(=O)/C=C/c3ccccc3F)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5201233
Phase Preclinical
Structure Type MOL
InChI Key JLVKZAFEAVEIAS-JLHYYAGUSA-N
8
Targets
14
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

543.7
MW (Da)
5.23
ALogP
6
HBA
1
HBD
79.0
PSA (Ų)
0.30
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30FN3O4S2
MW 543.69
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -1.51

Activity Summary

IC50 14 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 6.85 6.85 140.0 3
MOLT-4
CHEMBL614177
 IC50 6.06 6.06 870.0 3
HAL-01
CHEMBL2366142
 IC50 5.96 5.96 1100.0 3
SUP-B15
CHEMBL4296498
 IC50 5.73 5.73 1870.0 1
LC4-1
CHEMBL2366091
 IC50 5.56 5.56 2730.0 1
KE-37
CHEMBL2366287
 IC50 5.44 5.44 3640.0 1
P30-OHK
CHEMBL2366165
 IC50 5.42 5.42 3850.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A IC50 = 140.0 nM 6.85 Inhibition of full-length KDM1A (unknown origin) expressed in Escherichia coli B... 35101649
Lysine-specific histone demethylase 1A IC50 = 140.0 nM 6.85 Inhibition of LSD1 (unknown origin) 34915312
Lysine-specific histone demethylase 1A IC50 = 140.0 nM 6.85 Inhibition of LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) by f... 33619958
MOLT-4 IC50 = 870.0 nM 6.06 Antiproliferative activity against human MOLT-4 cells assessed as cell growth in... 35101649
MOLT-4 IC50 = 870.0 nM 6.06 Antiproliferative activity against human MOLT-4 cells assessed as cell growth in... 34915312
MOLT-4 IC50 = 870.0 nM 6.06 Antiproliferative activity against human MOLT-4 cells assessed as reduction in c... 33619958
HAL-01 IC50 = 1100.0 nM 5.96 Antiproliferative activity against human HAL-01 cells assessed as cell growth in... 35101649
HAL-01 IC50 = 1100.0 nM 5.96 Antiproliferative activity against human HAL-01 cells assessed as cell growth in... 34915312
HAL-01 IC50 = 1100.0 nM 5.96 Antiproliferative activity against human HAL-01 cells assessed as reduction in c... 33619958
SUP-B15 IC50 = 1870.0 nM 5.73 Antiproliferative activity against human SUP-B15 cells assessed as cell growth i... 35101649
LC4-1 IC50 = 2730.0 nM 5.56 Antiproliferative activity against human LC4-1 cells assessed as cell growth inh... 35101649
KE-37 IC50 = 3640.0 nM 5.44 Antiproliferative activity against human KE-37 cells assessed as cell growth inh... 35101649
P30-OHK IC50 = 3850.0 nM 5.42 Antiproliferative activity against human P30-OHK cells assessed as cell growth i... 35101649
Amine oxidase [flavin-containing] A IC50 = 20000.0 nM 4.7 Inhibition of MAO-A (unknown origin) by luminometry 35101649

Literature References

PubMed DOI Target Context # Activities
34915312 10.1016/j.ejmech.2021.114042 Lysine-specific histone demethylase 1A 1
33619958 10.1021/acs.jmedchem.0c02176 HAL-01 1
33619958 10.1021/acs.jmedchem.0c02176 MOLT-4 1
33619958 10.1021/acs.jmedchem.0c02176 Amine oxidase [flavin-containing] B 1
33619958 10.1021/acs.jmedchem.0c02176 Amine oxidase [flavin-containing] A 1
33619958 10.1021/acs.jmedchem.0c02176 Lysine-specific histone demethylase 1A 1
34915312 10.1016/j.ejmech.2021.114042 HAL-01 1
34915312 10.1016/j.ejmech.2021.114042 MOLT-4 1
34915312 10.1016/j.ejmech.2021.114042 Unchecked 1
35101649 10.1016/j.ejmech.2022.114143 HAL-01 1
35101649 10.1016/j.ejmech.2022.114143 Amine oxidase [flavin-containing] B 1
35101649 10.1016/j.ejmech.2022.114143 Amine oxidase [flavin-containing] A 1
35101649 10.1016/j.ejmech.2022.114143 Lysine-specific histone demethylase 1A 1
35101649 10.1016/j.ejmech.2022.114143 LC4-1 1
35101649 10.1016/j.ejmech.2022.114143 MOLT-4 1
35101649 10.1016/j.ejmech.2022.114143 SUP-B15 1
35101649 10.1016/j.ejmech.2022.114143 P30-OHK 1
35101649 10.1016/j.ejmech.2022.114143 KE-37 1

Data from ChEMBL 36 via Core Engine