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Compound Detail

CHEMBL5399676

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Cc1ccc(-c2cc3c(cc2-c2ccc(C#N)cc2)c(C(=O)N2CCC(N)CC2)cn3S(=O)(=O)c2ccc(F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5399676
Phase Preclinical
Structure Type MOL
InChI Key UFKPGWMKQUSRPU-UHFFFAOYSA-N
10
Targets
11
Activities
2
Assay Types
13
PK Parameters
17
Publications
0
Known Names

Molecular Properties

592.7
MW (Da)
6.09
ALogP
6
HBA
1
HBD
109.2
PSA (Ų)
0.27
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H29FN4O3S
MW 592.70
Aromatic Rings 5
Heavy Atoms 43
NP-Likeness -1.20

Activity Summary

IC50 10 meas. best 7.3
Ki 1 meas. best 6.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 7.3 7.3 50.0 1
Lysine-specific histone demethylase 1A
CHEMBL6136
 Ki 6.81 6.81 155.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 6.14 6.14 720.0 1
A549
CHEMBL392
 IC50 6.13 6.13 740.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 5.69 5.69 2040.0 1
THLE-2
CHEMBL4296500
 IC50 5.51 5.51 3100.0 1
HeLa
CHEMBL399
 IC50 5.48 5.48 3300.0 1
MCF7
CHEMBL387
 IC50 5.47 5.47 3400.0 1
NCI-H460
CHEMBL396
 IC50 5.42 5.42 3800.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.29 5.29 5110.0 1
MGC-803
CHEMBL3706566
 IC50 5.24 5.24 5800.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 329.0 ng.hr.mL-1 Rattus norvegicus
AUC 362.0 ng.hr.mL-1 Rattus norvegicus
AUC 1319.0 ng.hr.mL-1 Rattus norvegicus
AUC 1454.0 ng.hr.mL-1 Rattus norvegicus
CL 9.6 mL.min-1.g-1 Homo sapiens
CL 8.6 mL.min-1.kg-1 Homo sapiens
CL 35.5 mL.min-1.kg-1 Rattus norvegicus
Cmax 78.45 nM Rattus norvegicus
F 7.49 % Rattus norvegicus
T1/2 2.417 hr Homo sapiens
T1/2 6.27 hr Rattus norvegicus
T1/2 8.78 hr Rattus norvegicus
Tmax 4.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysine-specific histone demethylase 1A IC50 = 50.0 nM 7.3 Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based f... 35732082
Lysine-specific histone demethylase 1A Ki = 155.0 nM 6.81 Inhibition of LSD1 (unknown origin) assessed as inhibition constant using H3K4me... 35732082
Amine oxidase [flavin-containing] B IC50 = 720.0 nM 6.14 Inhibition of recombinant MAO-B (unknown origin) incubated for 60 mins by lumine... 35732082
A549 IC50 = 740.0 nM 6.13 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 35732082
Amine oxidase [flavin-containing] A IC50 = 2040.0 nM 5.69 Inhibition of recombinant MAO-A (unknown origin) incubated for 60 mins by lumine... 35732082
THLE-2 IC50 = 3100.0 nM 5.51 Antiproliferative activity against human THLE-2 cells assessed as inhibition of ... 35732082
HeLa IC50 = 3300.0 nM 5.48 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 35732082
MCF7 IC50 = 3400.0 nM 5.47 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 35732082
NCI-H460 IC50 = 3800.0 nM 5.42 Antiproliferative activity against human NCI-H460 cells assessed as inhibition o... 35732082
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 5110.0 nM 5.29 Inhibition of human ERG stably expressed in CHO cells by patch clamp assay 35732082
MGC-803 IC50 = 5800.0 nM 5.24 Antiproliferative activity against human MGC-803 cells assessed as inhibition of... 35732082

Literature References

PubMed DOI Target Context # Activities
35732082 10.1016/j.ejmech.2022.114523 A549 18
35732082 10.1016/j.ejmech.2022.114523 ADMET 18
35732082 10.1016/j.ejmech.2022.114523 Lysine-specific histone demethylase 1A 8
35732082 10.1016/j.ejmech.2022.114523 Amine oxidase [flavin-containing] B 1
35732082 10.1016/j.ejmech.2022.114523 Voltage-gated inwardly rectifying potassium channel KCNH2 1
35732082 10.1016/j.ejmech.2022.114523 Cytochrome P450 3A4 1
35732082 10.1016/j.ejmech.2022.114523 Cytochrome P450 2D6 1
35732082 10.1016/j.ejmech.2022.114523 Cytochrome P450 2C19 1
35732082 10.1016/j.ejmech.2022.114523 Cytochrome P450 2C9 1
35732082 10.1016/j.ejmech.2022.114523 Cytochrome P450 1A2 1
35732082 10.1016/j.ejmech.2022.114523 Unchecked 1
35732082 10.1016/j.ejmech.2022.114523 Amine oxidase [flavin-containing] A 1
35732082 10.1016/j.ejmech.2022.114523 MGC-803 1
35732082 10.1016/j.ejmech.2022.114523 MCF7 1
35732082 10.1016/j.ejmech.2022.114523 HeLa 1
35732082 10.1016/j.ejmech.2022.114523 NCI-H460 1
35732082 10.1016/j.ejmech.2022.114523 THLE-2 1

Data from ChEMBL 36 via Core Engine