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Compound Detail

CHEMBL4472522

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COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C(=O)NCCCCCc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)nc(C)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4472522
Phase Preclinical
Structure Type MOL
InChI Key WXEXNTORLYFMHW-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

663.7
MW (Da)
4.60
ALogP
9
HBA
3
HBD
172.4
PSA (Ų)
0.14
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H37N7O6
MW 663.74
Aromatic Rings 5
Heavy Atoms 49
NP-Likeness -0.18

Activity Summary

IC50 3 meas. best 10.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RS4-11
CHEMBL2366159
 IC50 10.29 10.29 0.1 1
MV4-11
CHEMBL613835
 IC50 9.44 9.44 0.4 1
MOLM-13
CHEMBL3706572
 IC50 8.66 8.66 2.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RS4-11 IC50 = 0.051 nM 10.29 Growth inhibition of human RS4:11 cells after 96 hrs by CCK8 assay 30019901
MV4-11 IC50 = 0.36 nM 9.44 Growth inhibition of human MV4-11 cells after 96 hrs by CCK8 assay 30019901
MOLM-13 IC50 = 2.2 nM 8.66 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