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Compound Detail

CHEMBL552228

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O=C(Nc1ccc2cc3ccc(NC(=O)c4ccco4)cc3nc2c1)c1ccco1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL552228
Phase Preclinical
Structure Type MOL
InChI Key BUOVARXQDUZYOP-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

397.4
MW (Da)
5.08
ALogP
5
HBA
2
HBD
97.4
PSA (Ų)
0.41
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H15N3O4
MW 397.39
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness -1.10

Activity Summary

IC50 4 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CHO
CHEMBL613853
 IC50 5.6 5.195 2500.0 2
ADMET
CHEMBL612558
 IC50 4.71 4.59 19300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CHO IC50 = 2500.0 nM 5.6 Phototoxicity in transformed CHO cells after 24 hrs incubation in dark by WST1 a... 19217190
CHO IC50 = 16400.0 nM 4.79 Phototoxicity in transformed CHO cells after 24 hrs of UV irradiation by WST1 as... 19217190
ADMET IC50 = 19300.0 nM 4.71 Phototoxicity in normal human keratinocytes after 24 hrs of UV irradiation by WS... 19217190
ADMET IC50 = 34100.0 nM 4.47 Phototoxicity in normal human keratinocytes after 24 hrs incubation in dark by W... 19217190

Literature References

PubMed DOI Target Context # Activities
19217190 10.1016/j.ejmech.2009.01.010 CHO 2
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