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Compound Detail

CHEMBL564562

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Cc1ccc(C(=O)Nc2ccc3cc4ccc(NC(=O)c5ccc(C)cc5)cc4nc3c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL564562
Phase Preclinical
Structure Type MOL
InChI Key SPWPURUAARVQIL-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
6.51
ALogP
3
HBA
2
HBD
71.1
PSA (Ų)
0.31
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 C29H23N3O2
MW 445.52
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -0.87

Activity Summary

IC50 3 meas. best 5.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CHO
CHEMBL613853
 IC50 5.87 5.12 1340.0 2
ADMET
CHEMBL612558
 IC50 5.39 5.39 4040.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CHO IC50 = 1340.0 nM 5.87 Phototoxicity in transformed CHO cells after 24 hrs of UV irradiation by WST1 as... 19217190
ADMET IC50 = 4040.0 nM 5.39 Phototoxicity in normal human keratinocytes after 24 hrs of UV irradiation by WS... 19217190
CHO IC50 = 43100.0 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 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