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Compound Detail

CHEMBL4854446

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Cc1ccc(-c2cc3occ(CNC4CCNC4)c3cc2-c2ccc(C#N)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4854446
Phase Preclinical
Structure Type MOL
InChI Key LOVNJYFCBFUYEC-UHFFFAOYSA-N
7
Targets
14
Activities
1
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
5.40
ALogP
4
HBA
2
HBD
61.0
PSA (Ų)
0.47
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25N3O
MW 407.52
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.49

Activity Summary

IC50 14 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 7.28 7.28 53.0 2
NCI-H460
CHEMBL396
 IC50 5.67 5.67 2130.0 2
MCF7
CHEMBL387
 IC50 5.48 5.48 3290.0 2
THLE-2
CHEMBL4296500
 IC50 5.32 5.32 4760.0 2
A549
CHEMBL392
 IC50 5.26 5.26 5500.0 2
MGC-803
CHEMBL3706566
 IC50 5.23 5.23 5830.0 2
THP-1
CHEMBL614245
 IC50 5.22 5.22 6000.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 14.6 mL.min-1.g-1 Homo sapiens
CL 13.2 mL.min-1.kg-1 Homo sapiens
T1/2 1.578 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 = 53.0 nM 7.28 Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluoromet... 33945992
Lysine-specific histone demethylase 1A IC50 = 53.0 nM 7.28 Inhibition of LSD1 (unknown origin) 34915312
NCI-H460 IC50 = 2130.0 nM 5.67 Antiproliferative activity against human NCI-H460 cells assessed as reduction in... 33945992
NCI-H460 IC50 = 2130.0 nM 5.67 Antiproliferative activity against human NCI-H460 cells assessed as cell growth ... 34915312
MCF7 IC50 = 3290.0 nM 5.48 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 33945992
MCF7 IC50 = 3290.0 nM 5.48 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 34915312
THLE-2 IC50 = 4760.0 nM 5.32 Cytotoxicity against human THLE-2 cells assessed as reduction in cell viability ... 33945992
THLE-2 IC50 = 4760.0 nM 5.32 Cytotoxicity against human THLE-2 cells assessed as cell growth inhibition 34915312
A549 IC50 = 5500.0 nM 5.26 Antiproliferative activity against human A549 cells assessed as reduction in cel... 33945992
A549 IC50 = 5500.0 nM 5.26 Antiproliferative activity against human A549 cells assessed as cell growth inhi... 34915312
MGC-803 IC50 = 5830.0 nM 5.23 Antiproliferative activity against human MGC-803 cells assessed as reduction in ... 33945992
MGC-803 IC50 = 5830.0 nM 5.23 Antiproliferative activity against human MGC-803 cells assessed as cell growth i... 34915312
THP-1 IC50 = 6000.0 nM 5.22 Antiproliferative activity against human THP-1 cells assessed as reduction in ce... 33945992
THP-1 IC50 = 6000.0 nM 5.22 Antiproliferative activity against human THP-1 cells assessed as cell growth inh... 34915312

Literature References

PubMed DOI Target Context # Activities
33945992 10.1016/j.ejmech.2021.113501 ADMET 5
33945992 10.1016/j.ejmech.2021.113501 Unchecked 2
34915312 10.1016/j.ejmech.2021.114042 THLE-2 1
33945992 10.1016/j.ejmech.2021.113501 Lysine-specific histone demethylase 1A 1
34915312 10.1016/j.ejmech.2021.114042 A549 1
34915312 10.1016/j.ejmech.2021.114042 THP-1 1
34915312 10.1016/j.ejmech.2021.114042 Unchecked 1
34915312 10.1016/j.ejmech.2021.114042 Lysine-specific histone demethylase 1A 1
33945992 10.1016/j.ejmech.2021.113501 Cytochrome P450 1A2 1
33945992 10.1016/j.ejmech.2021.113501 Cytochrome P450 3A4 1
33945992 10.1016/j.ejmech.2021.113501 Cytochrome P450 2D6 1
33945992 10.1016/j.ejmech.2021.113501 Cytochrome P450 2C19 1
33945992 10.1016/j.ejmech.2021.113501 Cytochrome P450 2C9 1
33945992 10.1016/j.ejmech.2021.113501 THLE-2 1
33945992 10.1016/j.ejmech.2021.113501 THP-1 1
33945992 10.1016/j.ejmech.2021.113501 A549 1
33945992 10.1016/j.ejmech.2021.113501 NCI-H460 1
33945992 10.1016/j.ejmech.2021.113501 MGC-803 1
33945992 10.1016/j.ejmech.2021.113501 MCF7 1
33945992 10.1016/j.ejmech.2021.113501 Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine