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Compound Detail

CHEMBL560753

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

Basic Information

ChEMBL ID CHEMBL560753
Phase Preclinical
Structure Type MOL
InChI Key DADRLXIIGBRRPM-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

377.5
MW (Da)
5.36
ALogP
3
HBA
2
HBD
71.1
PSA (Ų)
0.59
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N3O2
MW 377.49
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.83

Activity Summary

IC50 4 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CHO
CHEMBL613853
 IC50 7.0 6.98 100.0 2
ADMET
CHEMBL612558
 IC50 5.48 5.405 3280.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CHO IC50 = 100.0 nM 7.0 Phototoxicity in transformed CHO cells after 24 hrs of UV irradiation by WST1 as... 19217190
CHO IC50 = 110.0 nM 6.96 Phototoxicity in transformed CHO cells after 24 hrs incubation in dark by WST1 a... 19217190
ADMET IC50 = 3280.0 nM 5.48 Phototoxicity in normal human keratinocytes after 24 hrs incubation in dark by W... 19217190
ADMET IC50 = 4690.0 nM 5.33 Phototoxicity in normal human keratinocytes after 24 hrs of UV irradiation by WS... 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