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Compound Detail

CHEMBL570075

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COC(=O)Nc1ccc2cc3ccc(NC(=O)OC)cc3nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL570075
Phase Preclinical
Structure Type MOL
InChI Key XYBVJOPDEDYVLC-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

325.3
MW (Da)
3.74
ALogP
5
HBA
2
HBD
89.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15N3O4
MW 325.32
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.82

Activity Summary

IC50 3 meas. best 5.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CHO
CHEMBL613853
 IC50 5.42 5.11 3800.0 2
ADMET
CHEMBL612558
 IC50 5.09 5.09 8100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CHO IC50 = 3800.0 nM 5.42 Phototoxicity in transformed CHO cells after 24 hrs of UV irradiation by WST1 as... 19217190
ADMET IC50 = 8100.0 nM 5.09 Phototoxicity in normal human keratinocytes after 24 hrs of UV irradiation by WS... 19217190
CHO IC50 = 15800.0 nM 4.8 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 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