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Compound Detail

CHEMBL552029

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O=C(Nc1ccc2cc3ccc(NC(=O)c4cccc5ccccc45)cc3nc2c1)c1cccc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL552029
Phase Preclinical
Structure Type MOL
InChI Key AGTVAMGZSRMSAU-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

517.6
MW (Da)
8.20
ALogP
3
HBA
2
HBD
71.1
PSA (Ų)
0.23
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H23N3O2
MW 517.59
Aromatic Rings 7
Heavy Atoms 40
NP-Likeness -0.76

Activity Summary

IC50 3 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CHO
CHEMBL613853
 IC50 6.5 5.435 320.0 2
ADMET
CHEMBL612558
 IC50 4.62 4.62 24100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CHO IC50 = 320.0 nM 6.5 Phototoxicity in transformed CHO cells after 24 hrs of UV irradiation by WST1 as... 19217190
ADMET IC50 = 24100.0 nM 4.62 Phototoxicity in normal human keratinocytes after 24 hrs of UV irradiation by WS... 19217190
CHO IC50 = 42300.0 nM 4.37 Phototoxicity in transformed CHO cells after 24 hrs incubation in dark by WST1 a... 19217190

Literature References

PubMed DOI Target Context # Activities
19217190 10.1016/j.ejmech.2009.01.010 CHO 3
19217190 10.1016/j.ejmech.2009.01.010 ADMET 2
19217190 10.1016/j.ejmech.2009.01.010 CHO-K1 2

Data from ChEMBL 36 via Core Engine