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Compound Detail

CHEMBL569395

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CN(C)CCOc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(O)c3ncccc43)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL569395
Phase Preclinical
Structure Type MOL
InChI Key DAHJJTVBLCJXEM-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

464.9
MW (Da)
4.34
ALogP
5
HBA
2
HBD
81.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25ClN4O3
MW 464.95
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.73

Activity Summary

IC50 5 meas. best 9.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.13 9.13 0.7 1
A549
CHEMBL392
 IC50 8.89 8.89 1.3 1
UV4
CHEMBL612800
 IC50 8.77 8.77 1.7 1
CHO-AA8
CHEMBL614555
 IC50 8.36 8.36 4.4 1
SK-OV-3
CHEMBL614925
 IC50 8.16 8.16 6.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 0.74 nM 9.13 Cytotoxicity against mouse EMT6V cells after 4 hrs under aerobic conditions 19821576
A549 IC50 = 1.3 nM 8.89 Cytotoxicity against human A549 cells after 4 hrs under aerobic conditions 19821576
UV4 IC50 = 1.7 nM 8.77 Cytotoxicity against hamster UV4 cells after 4 hrs under aerobic conditions 19821576
CHO-AA8 IC50 = 4.4 nM 8.36 Cytotoxicity against hamster AA8 cells after 4 hrs under aerobic conditions 19821576
SK-OV-3 IC50 = 6.9 nM 8.16 Cytotoxicity against human SKOV3 cells after 4 hrs under aerobic conditions 19821576

Literature References

PubMed DOI Target Context # Activities
19821576 10.1021/jm9008746 SK-OV-3 2
19821576 10.1021/jm9008746 A549 2
19821576 10.1021/jm9008746 No relevant target 1
19821576 10.1021/jm9008746 CHO-AA8 1
19821576 10.1021/jm9008746 UV4 1
19821576 10.1021/jm9008746 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine