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Compound Detail

CHEMBL4435105

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

Basic Information

ChEMBL ID CHEMBL4435105
Phase Preclinical
Structure Type MOL
InChI Key IUJUTTKSPMEVJM-UHFFFAOYSA-N
3
Targets
4
Activities
2
Assay Types
1
PK Parameters
0
Publications
0
Known Names

Molecular Properties

461.6
MW (Da)
2.41
ALogP
7
HBA
2
HBD
120.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23N5O3S
MW 461.55
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.82

Activity Summary

IC50 3 meas. best 4.1
Kd 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1975
CHEMBL614348
 IC50 4.1 4.1 80000.0 1
NCI-H1373
CHEMBL4296389
 IC50 4.02 4.02 95000.0 1
A549
CHEMBL392
 IC50 4.0 4.0 100000.0 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
NCI-H1975 IC50 = 80000.0 nM 4.1 Growth inhibition of human NCI-H1975 cells incubated for 3 days -
NCI-H1373 IC50 = 95000.0 nM 4.02 Growth inhibition of human NCI-H1373 cells incubated for 3 days -
A549 IC50 = 100000.0 nM 4.0 Growth inhibition of human A549 cells incubated for 3 days -

Data from ChEMBL 36 via Core Engine