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Compound Detail

CHEMBL4565270

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Cc1nnc2n1Cc1sc(C#Cc3cnn(CCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)c(Cc3ccccc3)c1OC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4565270
Phase Preclinical
Structure Type MOL
InChI Key GLAAFCYBTVEELB-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

686.8
MW (Da)
3.29
ALogP
12
HBA
2
HBD
153.3
PSA (Ų)
0.19
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H30N8O5S
MW 686.75
Aromatic Rings 5
Heavy Atoms 50
NP-Likeness -0.90

Activity Summary

IC50 3 meas. best 9.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RS4-11
CHEMBL2366159
 IC50 9.42 9.42 0.4 1
MV4-11
CHEMBL613835
 IC50 9.33 9.33 0.5 1
MOLM-13
CHEMBL3706572
 IC50 8.65 8.65 2.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RS4-11 IC50 = 0.379 nM 9.42 Growth inhibition of human RS4:11 cells after 96 hrs by CCK8 assay 30019901
MV4-11 IC50 = 0.47 nM 9.33 Growth inhibition of human MV4-11 cells after 96 hrs by CCK8 assay 30019901
MOLM-13 IC50 = 2.23 nM 8.65 Growth inhibition of human MOLM13 cells after 96 hrs by CCK8 assay 30019901

Literature References

PubMed DOI Target Context # Activities
30019901 10.1021/acs.jmedchem.8b00506 RS4-11 2
30019901 10.1021/acs.jmedchem.8b00506 MV4-11 1
30019901 10.1021/acs.jmedchem.8b00506 MOLM-13 1

Data from ChEMBL 36 via Core Engine