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Compound Detail

CHEMBL551487

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

Basic Information

ChEMBL ID CHEMBL551487
Phase Preclinical
Structure Type MOL
InChI Key OMRRSQBEJSNQLI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

467.5
MW (Da)
5.64
ALogP
5
HBA
2
HBD
118.7
PSA (Ų)
0.33
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 C29H17N5O2
MW 467.49
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.01

Activity Summary

IC50 2 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CHO
CHEMBL613853
 IC50 5.46 5.46 3460.0 1
ADMET
CHEMBL612558
 IC50 4.47 4.47 33500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CHO IC50 = 3460.0 nM 5.46 Phototoxicity in transformed CHO cells after 24 hrs of UV irradiation by WST1 as... 19217190
ADMET IC50 = 33500.0 nM 4.47 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