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Compound Detail

CHEMBL571270

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CN(C)CCOc1ccc(/C=C/C(=O)N2CC(CCl)c3c2cc(O)c2ncccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL571270
Phase Preclinical
Structure Type MOL
InChI Key PEUBWYDFDULAOF-JXMROGBWSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

451.9
MW (Da)
4.26
ALogP
5
HBA
1
HBD
65.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26ClN3O3
MW 451.95
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.33

Activity Summary

IC50 5 meas. best 9.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.24 9.24 0.6 1
UV4
CHEMBL612800
 IC50 9.14 9.14 0.7 1
A549
CHEMBL392
 IC50 9.04 9.04 0.9 1
SK-OV-3
CHEMBL614925
 IC50 8.72 8.72 1.9 1
CHO-AA8
CHEMBL614555
 IC50 8.59 8.59 2.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 0.58 nM 9.24 Cytotoxicity against mouse EMT6V cells after 4 hrs under aerobic conditions 19821576
UV4 IC50 = 0.73 nM 9.14 Cytotoxicity against hamster UV4 cells after 4 hrs under aerobic conditions 19821576
A549 IC50 = 0.92 nM 9.04 Cytotoxicity against human A549 cells after 4 hrs under aerobic conditions 19821576
SK-OV-3 IC50 = 1.9 nM 8.72 Cytotoxicity against human SKOV3 cells after 4 hrs under aerobic conditions 19821576
CHO-AA8 IC50 = 2.6 nM 8.59 Cytotoxicity against hamster AA8 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