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Compound Detail

CHEMBL4449128

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Cc1nnc2n1Cc1sc(C#Cc3cnn(CCCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c3)c(Cc3ccccc3)c1OC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4449128
Phase Preclinical
Structure Type MOL
InChI Key YMRHRBNOLYJZQS-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

699.8
MW (Da)
4.95
ALogP
10
HBA
1
HBD
124.2
PSA (Ų)
0.13
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H37N7O4S
MW 699.84
Aromatic Rings 5
Heavy Atoms 51
NP-Likeness -0.42

Activity Summary

IC50 3 meas. best 10.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RS4-11
CHEMBL2366159
 IC50 10.09 10.09 0.1 1
MV4-11
CHEMBL613835
 IC50 9.85 9.85 0.1 1
MOLM-13
CHEMBL3706572
 IC50 9.28 9.28 0.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RS4-11 IC50 = 0.081 nM 10.09 Growth inhibition of human RS4:11 cells after 96 hrs by CCK8 assay 30019901
MV4-11 IC50 = 0.14 nM 9.85 Growth inhibition of human MV4-11 cells after 96 hrs by CCK8 assay 30019901
MOLM-13 IC50 = 0.53 nM 9.28 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