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Compound Detail

CHEMBL4520683

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Cc1nnc2n1Cc1sc(C#Cc3cnn(CCCC#Cc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)c(Cc3ccccc3)c1OC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4520683
Phase Preclinical
Structure Type MOL
InChI Key AKVHDOBLHLODMO-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

709.8
MW (Da)
4.01
ALogP
11
HBA
1
HBD
141.3
PSA (Ų)
0.16
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H31N7O5S
MW 709.79
Aromatic Rings 5
Heavy Atoms 52
NP-Likeness -0.72

Activity Summary

IC50 3 meas. best 9.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RS4-11
CHEMBL2366159
 IC50 9.41 9.41 0.4 1
MV4-11
CHEMBL613835
 IC50 9.14 9.14 0.7 1
MOLM-13
CHEMBL3706572
 IC50 8.8 8.8 1.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RS4-11 IC50 = 0.39 nM 9.41 Growth inhibition of human RS4:11 cells after 96 hrs by CCK8 assay 30019901
MV4-11 IC50 = 0.72 nM 9.14 Growth inhibition of human MV4-11 cells after 96 hrs by CCK8 assay 30019901
MOLM-13 IC50 = 1.6 nM 8.8 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