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Compound Detail

CHEMBL4558092

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Cc1nnc2n1Cc1sc(C#Cc3cnn(CCCCNc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c3)c(Cc3ccccc3)c1OC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4558092
Phase Preclinical
Structure Type MOL
InChI Key BZASYFORCOBGBE-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

700.8
MW (Da)
4.43
ALogP
11
HBA
2
HBD
136.3
PSA (Ų)
0.13
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H36N8O4S
MW 700.82
Aromatic Rings 5
Heavy Atoms 51
NP-Likeness -0.74

Activity Summary

IC50 3 meas. best 10.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MV4-11
CHEMBL613835
 IC50 10.29 10.29 0.1 1
MOLM-13
CHEMBL3706572
 IC50 9.74 9.74 0.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MV4-11 IC50 = 0.051 nM 10.29 Growth inhibition of human MV4-11 cells after 96 hrs by CCK8 assay 30019901
MOLM-13 IC50 = 0.18 nM 9.74 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 MV4-11 1
30019901 10.1021/acs.jmedchem.8b00506 MOLM-13 1
30019901 10.1021/acs.jmedchem.8b00506 RS4-11 1

Data from ChEMBL 36 via Core Engine