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Compound Detail

CHEMBL583045

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COc1cc2cc(C(=O)N3CC(CCl)c4c3cc(O)c3ncccc43)[nH]c2c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL583045
Phase Preclinical
Structure Type MOL
InChI Key YMYUEELGWHCYLY-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

467.9
MW (Da)
4.43
ALogP
6
HBA
2
HBD
96.9
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22ClN3O5
MW 467.91
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.17

Activity Summary

IC50 5 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 10.3 10.3 0.1 1
A549
CHEMBL392
 IC50 10.22 10.22 0.1 1
UV4
CHEMBL612800
 IC50 10.15 10.15 0.1 1
CHO-AA8
CHEMBL614555
 IC50 9.85 9.85 0.1 1
SK-OV-3
CHEMBL614925
 IC50 9.59 9.59 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 0.05 nM 10.3 Cytotoxicity against mouse EMT6V cells after 4 hrs under aerobic conditions 19821576
A549 IC50 = 0.06 nM 10.22 Cytotoxicity against human A549 cells after 4 hrs under aerobic conditions 19821576
UV4 IC50 = 0.07 nM 10.15 Cytotoxicity against hamster UV4 cells after 4 hrs under aerobic conditions 19821576
CHO-AA8 IC50 = 0.14 nM 9.85 Cytotoxicity against hamster AA8 cells after 4 hrs under aerobic conditions 19821576
SK-OV-3 IC50 = 0.26 nM 9.59 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