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Compound Detail

CHEMBL5278610

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Cc1nnc2n1Cc1sc(C#Cc3cnn(CCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c3)c(Cc3ccccc3)c1CO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5278610
Phase Preclinical
Structure Type MOL
InChI Key XVABLDJCKQNGNV-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

695.8
MW (Da)
4.37
ALogP
10
HBA
1
HBD
124.2
PSA (Ų)
0.16
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H33N7O4S
MW 695.81
Aromatic Rings 5
Heavy Atoms 51
NP-Likeness -0.54

Activity Summary

IC50 3 meas. best 10.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RS4-11
CHEMBL2366159
 IC50 10.49 10.49 0.0 1
MOLM-13
CHEMBL3706572
 IC50 10.21 10.21 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RS4-11 IC50 = 0.032 nM 10.49 Antiproliferative activity against human RS4-11 cells assessed as cell growth in... 34411892
MOLM-13 IC50 = 0.062 nM 10.21 Antiproliferative activity against human MOLM-13 cells assessed as cell growth i... 34411892

Literature References

PubMed DOI Target Context # Activities
34411892 10.1016/j.ejmech.2021.113749 MV4-11 1
34411892 10.1016/j.ejmech.2021.113749 MOLM-13 1
34411892 10.1016/j.ejmech.2021.113749 RS4-11 1

Data from ChEMBL 36 via Core Engine