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Compound Detail

CHEMBL4863608

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Cc1ccc(-c2cc3occ(CN4CCC[C@H](N)C4)c3cc2-c2ccc(C#N)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4863608
Phase Preclinical
Structure Type MOL
InChI Key MQEXBLBDOHQHHG-DEOSSOPVSA-N
9
Targets
22
Activities
1
Assay Types
6
PK Parameters
20
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
5.87
ALogP
4
HBA
1
HBD
66.2
PSA (Ų)
0.45
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27N3O
MW 421.54
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.69

Activity Summary

IC50 22 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 7.21 7.1967 61.0 3
NCI-H460
CHEMBL396
 IC50 5.69 5.5667 2060.0 3
MCF7
CHEMBL387
 IC50 5.54 5.3533 2900.0 3
A549
CHEMBL392
 IC50 5.44 5.3067 3600.0 3
THLE-2
CHEMBL4296500
 IC50 5.24 5.18 5700.0 3
MGC-803
CHEMBL3706566
 IC50 5.23 5.1333 5850.0 3
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.22 5.22 6060.0 1
THP-1
CHEMBL614245
 IC50 5.21 5.21 6150.0 2
HeLa
CHEMBL399
 IC50 4.99 4.99 10200.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 24.5 mL.min-1.g-1 Homo sapiens
CL 22.1 mL.min-1.kg-1 Homo sapiens
CL 24.5 mL.min-1.g-1 Homo sapiens
CL 22.1 mL.min-1.kg-1 Homo sapiens
T1/2 0.9433 hr Homo sapiens
T1/2 0.9433 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 = 61.0 nM 7.21 Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluoromet... 33945992
Lysine-specific histone demethylase 1A IC50 = 65.0 nM 7.19 Inhibition of LSD1 (unknown origin) 34915312
Lysine-specific histone demethylase 1A IC50 = 65.0 nM 7.19 Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based f... 35732082
NCI-H460 IC50 = 2060.0 nM 5.69 Antiproliferative activity against human NCI-H460 cells assessed as reduction in... 33945992
NCI-H460 IC50 = 2060.0 nM 5.69 Antiproliferative activity against human NCI-H460 cells assessed as cell growth ... 34915312
MCF7 IC50 = 2900.0 nM 5.54 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 33945992
MCF7 IC50 = 2900.0 nM 5.54 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 34915312
A549 IC50 = 3600.0 nM 5.44 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 35732082
NCI-H460 IC50 = 4800.0 nM 5.32 Antiproliferative activity against human NCI-H460 cells assessed as inhibition o... 35732082
THLE-2 IC50 = 5700.0 nM 5.24 Antiproliferative activity against human THLE-2 cells assessed as inhibition of ... 35732082
A549 IC50 = 5740.0 nM 5.24 Antiproliferative activity against human A549 cells assessed as cell growth inhi... 34915312
A549 IC50 = 5740.0 nM 5.24 Antiproliferative activity against human A549 cells assessed as reduction in cel... 33945992
MGC-803 IC50 = 5850.0 nM 5.23 Antiproliferative activity against human MGC-803 cells assessed as reduction in ... 33945992
MGC-803 IC50 = 5850.0 nM 5.23 Antiproliferative activity against human MGC-803 cells assessed as cell growth i... 34915312
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 6060.0 nM 5.22 Inhibition of human ERG stably expressed in CHO cells by patch clamp assay 35732082
THP-1 IC50 = 6150.0 nM 5.21 Antiproliferative activity against human THP-1 cells assessed as reduction in ce... 33945992
THP-1 IC50 = 6150.0 nM 5.21 Antiproliferative activity against human THP-1 cells assessed as cell growth inh... 34915312
THLE-2 IC50 = 7070.0 nM 5.15 Cytotoxicity against human THLE-2 cells assessed as reduction in cell viability ... 33945992
THLE-2 IC50 = 7070.0 nM 5.15 Cytotoxicity against human THLE-2 cells assessed as cell growth inhibition 34915312
HeLa IC50 = 10200.0 nM 4.99 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 35732082

Literature References

PubMed DOI Target Context # Activities
33945992 10.1016/j.ejmech.2021.113501 NCI-H460 11
33945992 10.1016/j.ejmech.2021.113501 Lysine-specific histone demethylase 1A 6
35732082 10.1016/j.ejmech.2022.114523 ADMET 6
33945992 10.1016/j.ejmech.2021.113501 ADMET 6
35732082 10.1016/j.ejmech.2022.114523 A549 3
33945992 10.1016/j.ejmech.2021.113501 Unchecked 2
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 A549 1
33945992 10.1016/j.ejmech.2021.113501 THP-1 1
33945992 10.1016/j.ejmech.2021.113501 THLE-2 1
33945992 10.1016/j.ejmech.2021.113501 Cytochrome P450 2C9 1
33945992 10.1016/j.ejmech.2021.113501 Cytochrome P450 2C19 1
33945992 10.1016/j.ejmech.2021.113501 Cytochrome P450 2D6 1
33945992 10.1016/j.ejmech.2021.113501 Cytochrome P450 3A4 1
33945992 10.1016/j.ejmech.2021.113501 Cytochrome P450 1A2 1
35732082 10.1016/j.ejmech.2022.114523 Voltage-gated inwardly rectifying potassium channel KCNH2 1
34915312 10.1016/j.ejmech.2021.114042 Unchecked 1
34915312 10.1016/j.ejmech.2021.114042 THP-1 1
33945992 10.1016/j.ejmech.2021.113501 Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine