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Compound Detail

CHEMBL4519349

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Cc1ccc(-c2csc(Cn3nc(CC(=O)NCC(N)=O)c4ccccc4c3=O)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4519349
Phase Preclinical
Structure Type MOL
InChI Key PYYURZDMZPGJIJ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
0
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
2.02
ALogP
7
HBA
2
HBD
120.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N5O3S
MW 447.52
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.91

Activity Summary

IC50 3 meas. best 4.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.29 4.29 51000.0 1
NCI-H1373
CHEMBL4296389
 IC50 4.19 4.19 65000.0 1
NCI-H1975
CHEMBL614348
 IC50 4.16 4.16 70000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL - - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 51000.0 nM 4.29 Growth inhibition of human A549 cells incubated for 3 days -
NCI-H1373 IC50 = 65000.0 nM 4.19 Growth inhibition of human NCI-H1373 cells incubated for 3 days -
NCI-H1975 IC50 = 70000.0 nM 4.16 Growth inhibition of human NCI-H1975 cells incubated for 3 days -

Data from ChEMBL 36 via Core Engine