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Compound Detail

CHEMBL5416585

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O=c1c2ccccc2n(CCCCN2CCN(CCO)CC2)c2c(Cl)cccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5416585
Phase Preclinical
Structure Type MOL
InChI Key LSPUZWBLXNGFGU-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

413.9
MW (Da)
3.20
ALogP
5
HBA
1
HBD
48.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28ClN3O2
MW 413.95
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.76

Activity Summary

IC50 3 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.35 6.35 450.0 1
Unchecked
CHEMBL612545
 IC50 6.31 6.31 490.0 1
HL60/ADR
CHEMBL4296430
 IC50 5.97 5.97 1070.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 450.0 nM 6.35 Cytotoxicity against human HL-60 cells assessed as cell growth inhibition incuba... 35717872
Unchecked IC50 = 490.0 nM 6.31 Cytotoxicity against drug resistant human HL60/VCR assessed as inhibition of cel... 35717872
HL60/ADR IC50 = 1070.0 nM 5.97 Cytotoxicity against drug resistant human HL60/ADR cells assessed as inhibition ... 35717872

Literature References

PubMed DOI Target Context # Activities
35717872 10.1016/j.ejmech.2022.114527 HL60/ADR 1
35717872 10.1016/j.ejmech.2022.114527 Unchecked 1
35717872 10.1016/j.ejmech.2022.114527 HL-60 1

Data from ChEMBL 36 via Core Engine