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Compound Detail

CHEMBL4742730

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Cn1c(C(=O)Nc2cccc3c2N(Cc2ccc(OC4CCNCC4)cc2)CCC3)cc2cc(F)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4742730
Phase Preclinical
Structure Type MOL
InChI Key XXKLVTNJHLONBN-UHFFFAOYSA-N
7
Targets
11
Activities
1
Assay Types
3
PK Parameters
19
Publications
0
Known Names

Molecular Properties

512.6
MW (Da)
5.65
ALogP
5
HBA
2
HBD
58.5
PSA (Ų)
0.35
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H33FN4O2
MW 512.63
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.15

Activity Summary

IC50 11 meas. best 9.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 9.27 9.27 0.5 1
NB-4
CHEMBL614188
 IC50 5.95 5.95 1130.0 1
MGC-803
CHEMBL3706566
 IC50 5.76 5.76 1750.0 1
A549
CHEMBL392
 IC50 5.52 5.52 3010.0 2
PC-3
CHEMBL390
 IC50 5.37 5.37 4290.0 1
MCF7
CHEMBL387
 IC50 5.02 5.02 9490.0 2
THP-1
CHEMBL614245
 IC50 5.02 5.02 9630.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 22.4 mL.min-1.g-1 Homo sapiens
CL 20200.0 mL.min-1.g-1 Homo sapiens
T1/2 1.032 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A IC50 = 0.54 nM 9.27 Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate prei... 32229389
NB-4 IC50 = 1130.0 nM 5.95 Antiproliferative activity against human NB-4 cells incubated for 72 hrs by CCK8... 32229389
MGC-803 IC50 = 1750.0 nM 5.76 Antiproliferative activity against human MGC-803 cells incubated for 72 hrs by C... 32229389
A549 IC50 = 3010.0 nM 5.52 Antiproliferative activity against human A549 cells incubated for 72 hrs by CCK8... 32229389
A549 IC50 = 3010.0 nM 5.52 Antiproliferative activity against human A549 cells assessed as cell growth inhi... 34915312
PC-3 IC50 = 4290.0 nM 5.37 Antiproliferative activity against human PC-3 cells incubated for 72 hrs by CCK8... 32229389
MCF7 IC50 = 9490.0 nM 5.02 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by CCK8... 32229389
THP-1 IC50 = 9630.0 nM 5.02 Antiproliferative activity against human THP-1 cells incubated for 72 hrs by CCK... 32229389
MCF7 IC50 = 9490.0 nM 5.02 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 34915312

Literature References

PubMed DOI Target Context # Activities
32229389 10.1016/j.ejmech.2020.112243 MGC-803 7
32229389 10.1016/j.ejmech.2020.112243 ADMET 6
32229389 10.1016/j.ejmech.2020.112243 Lysine-specific histone demethylase 1A 2
38762915 10.1016/j.ejmech.2024.116470 Lysine-specific histone demethylase 1A 1
34915312 10.1016/j.ejmech.2021.114042 MCF7 1
34915312 10.1016/j.ejmech.2021.114042 A549 1
34915312 10.1016/j.ejmech.2021.114042 Lysine-specific histone demethylase 1A 1
32229389 10.1016/j.ejmech.2020.112243 Cytochrome P450 3A4 1
32229389 10.1016/j.ejmech.2020.112243 Cytochrome P450 2D6 1
32229389 10.1016/j.ejmech.2020.112243 Cytochrome P450 2C19 1
32229389 10.1016/j.ejmech.2020.112243 Cytochrome P450 2C9 1
32229389 10.1016/j.ejmech.2020.112243 Cytochrome P450 1A2 1
32229389 10.1016/j.ejmech.2020.112243 Amine oxidase [flavin-containing] B 1
32229389 10.1016/j.ejmech.2020.112243 Amine oxidase [flavin-containing] A 1
32229389 10.1016/j.ejmech.2020.112243 NB-4 1
32229389 10.1016/j.ejmech.2020.112243 THP-1 1
32229389 10.1016/j.ejmech.2020.112243 PC-3 1
32229389 10.1016/j.ejmech.2020.112243 MCF7 1
32229389 10.1016/j.ejmech.2020.112243 A549 1

Data from ChEMBL 36 via Core Engine