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Compound Detail

CHEMBL425544

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CN(C)CCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL425544
Phase Preclinical
Structure Type MOL
InChI Key FYGFCQLVSPTQEJ-UHFFFAOYSA-N
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
3.16
ALogP
4
HBA
0
HBD
42.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H20N2O2
MW 332.40
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.23

Activity Summary

IC50 2 meas. best 6.2
EC50 1 meas. best 5.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.2 6.2 630.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.31 5.31 4920.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 5.02 5.02 9600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 630.0 nM 6.2 Cytotoxicity against human mitoxantrone-sensitive HL60 cells after 72 hrs 18507368
NON-PROTEIN TARGET IC50 = 4920.0 nM 5.31 Cytotoxicity against mitoxantrone-resistant human HL60/MX2 cells after 72 hrs 18507368
Retinoic acid receptor RXR-alpha EC50 = 9600.0 nM 5.02 Activation of human RXRalpha activity expressed in COS1 cells after 12 hrs by RX... 23472886

Literature References

PubMed DOI Target Context # Activities
23472886 10.1021/jm400026k Retinoic acid receptor RXR-alpha 4
18507368 10.1021/jm800017u DNA 2
18507368 10.1021/jm800017u NON-PROTEIN TARGET 2
16442283 10.1016/j.bmcl.2006.01.008 HOP-62 1
17696418 10.1021/jm070361q HOP-62 1
16442283 10.1016/j.bmcl.2006.01.008 MDA-MB-435 1
16442283 10.1016/j.bmcl.2006.01.008 SN12C 1
16442283 10.1016/j.bmcl.2006.01.008 OVCAR-3 1
16442283 10.1016/j.bmcl.2006.01.008 UACC-62 1
16442283 10.1016/j.bmcl.2006.01.008 SF-268 1
16442283 10.1016/j.bmcl.2006.01.008 HCT-116 1
15509164 10.1021/jm040025z HOP-62 1
27070999 10.1021/acs.jmedchem.6b00003 DNA topoisomerase 1 1
15509164 10.1021/jm040025z MDA-MB-435 1
15509164 10.1021/jm040025z DU-145 1
15509164 10.1021/jm040025z SN12C 1
15509164 10.1021/jm040025z OVCAR-3 1
15509164 10.1021/jm040025z UACC-62 1
15509164 10.1021/jm040025z NON-PROTEIN TARGET 1
15509164 10.1021/jm040025z HCT-116 1

Data from ChEMBL 36 via Core Engine