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Compound Detail

CHEMBL3883592

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CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3883592
Phase Preclinical
Structure Type MOL
InChI Key RZKSQRIPRKWVBU-MHZLTWQESA-N
4
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

669.8
MW (Da)
3.68
ALogP
5
HBA
7
HBD
178.3
PSA (Ų)
0.08
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H49F2N7O4
MW 669.82
Aromatic Rings 2
Heavy Atoms 48
NP-Likeness -0.49

Activity Summary

IC50 17 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
WD repeat-containing protein 5
CHEMBL1075317
 IC50 8.77 8.645 1.7 6
Histone-lysine N-methyltransferase 2A
CHEMBL1293299
 IC50 8.62 8.62 2.4 1
MLL1/ASH2L/RBBP5/WDR5 complex
CHEMBL3137282
 IC50 6.4 6.2425 400.0 4
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.68 4.5667 20700.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
WD repeat-containing protein 5 IC50 = 1.7 nM 8.77 Inhibition of 10mer-Thr-FAM probe binding to human WDR5 after 2 hrs by fluoresce... 27598236
WD repeat-containing protein 5 IC50 = 2.4 nM 8.62 Inhibition of C-terminal 5-FAM-WIN peptide binding to N-terminal His-tagged WDR5... 27720555
WD repeat-containing protein 5 IC50 = 2.4 nM 8.62 Inhibition of fluorescence-labeled Ac-ARA peptide binding to WDR5 (unknown origi... 27598236
Histone-lysine N-methyltransferase 2A IC50 = 2.4 nM 8.62 Inhibition of MLL1 binding to N-terminal His-tagged WRD5 23 deletion mutant (24 ... 29254892
WD repeat-containing protein 5 IC50 = 2.4 nM 8.62 Displacement of fluorescence-labelled Ac-ARA peptide from WDR5 (unknown origin) ... 30626558
WD repeat-containing protein 5 IC50 = 2.4 nM 8.62 Inhibition of WDR5 (unknown origin) by fluorescence polarization assay 34225179
WD repeat-containing protein 5 IC50 = 2.4 nM 8.62 Binding affinity to WDR5 (unknown origin) fluorescence polarization assay 34283608
MLL1/ASH2L/RBBP5/WDR5 complex IC50 = 400.0 nM 6.4 Inhibition of recombinant SUMO-fused MLL1/ASH2L/RBBP5/WDR5 complex histone methy... 27598236
MLL1/ASH2L/RBBP5/WDR5 complex IC50 = 400.0 nM 6.4 Inhibition of His-SUMO-fused MLL1 (3762 to 3969 residues) interaction with His-S... 27720555
MLL1/ASH2L/RBBP5/WDR5 complex IC50 = 750.0 nM 6.12 Inhibition of recombinant MLL1/ASH2L/RBBP5/WDR5 complex histone methyltransferas... 27598236
MLL1/ASH2L/RBBP5/WDR5 complex IC50 = 900.0 nM 6.05 Inhibition of recombinant MLL1 (unknown origin) interaction with recombinant ASH... 27720555
NON-PROTEIN TARGET IC50 = 20700.0 nM 4.68 Antiproliferative activity against human MV4-11 cells harboring MLL-AF4 assessed... 27720555
NON-PROTEIN TARGET IC50 = 20700.0 nM 4.68 Antiproliferative activity against human MV4-11 cells harboring MLL-AF4 fusion p... 27598236
NON-PROTEIN TARGET IC50 = 25000.0 nM 4.6 Antiproliferative activity against human MV4-11 cells harboring MLL-AF4 after 7 ... 27720555
NON-PROTEIN TARGET IC50 = 25000.0 nM 4.6 Antiproliferative activity against human MV4-11 cells harboring MLL-AF4 fusion p... 27598236
NON-PROTEIN TARGET IC50 = 37800.0 nM 4.42 Antiproliferative activity against human K562 cells harboring BCR-ABL assessed a... 27720555
NON-PROTEIN TARGET IC50 = 37800.0 nM 4.42 Growth inhibition of human K562 cells after 7 days by MTS assay 27598236

Literature References

PubMed DOI Target Context # Activities
27598236 10.1016/j.ejmech.2016.08.036 NON-PROTEIN TARGET 4
33691794 10.1186/s13148-021-01037-1 A549 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
27598236 10.1016/j.ejmech.2016.08.036 MLL1/ASH2L/RBBP5/WDR5 complex 3
27720555 10.1016/j.bmc.2016.09.073 NON-PROTEIN TARGET 3
30626558 10.1016/j.bmcl.2018.12.035 WD repeat-containing protein 5 2
- 10.6019/CHEMBL5724709 Fibroblast 2
- 10.6019/CHEMBL5724709 U2OS 2
- 10.6019/CHEMBL5724709 HEK-293T 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
29254892 10.1016/j.bmc.2017.11.045 Histone-lysine N-methyltransferase 2A 2
27598236 10.1016/j.ejmech.2016.08.036 Histone-lysine N-methyltransferase 2A/WDR5 2
27598236 10.1016/j.ejmech.2016.08.036 WD repeat-containing protein 5 2
27720555 10.1016/j.bmc.2016.09.073 MLL1/ASH2L/RBBP5/WDR5 complex 2
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
34225179 10.1016/j.ejmech.2021.113677 WD repeat-containing protein 5 1
34283608 10.1021/acs.jmedchem.1c00037 WD repeat-containing protein 5 1
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
27720555 10.1016/j.bmc.2016.09.073 ADMET 1

Data from ChEMBL 36 via Core Engine