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Compound Detail

CHEMBL3798088

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CC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@](C)(NC(=O)C(C)C)CCCCNC(=O)[C@@H](c2ccccc2)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3798088
Phase Preclinical
Structure Type MOL
InChI Key SILRGLDFBXVGOQ-ZMROOPMESA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

586.7
MW (Da)
0.32
ALogP
6
HBA
8
HBD
207.4
PSA (Ų)
0.12
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H46N8O5
MW 586.74
Aromatic Rings 1
Heavy Atoms 42
NP-Likeness 0.50

Activity Summary

IC50 9 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
WD repeat-containing protein 5
CHEMBL1075317
 IC50 9.05 9.05 0.9 3
Histone-lysine N-methyltransferase 2A/WDR5
CHEMBL3883320
 IC50 9.05 9.05 0.9 1
Unchecked
CHEMBL612545
 IC50 9.05 9.05 0.9 1
MLL1/ASH2L/RBBP5/WDR5 complex
CHEMBL3137282
 IC50 6.52 6.52 300.0 2
Histone-lysine N-methyltransferase 2A
CHEMBL1293299
 IC50 6.5 6.5 320.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
WD repeat-containing protein 5 IC50 = 0.9 nM 9.05 Inhibition of SUMO-His-tagged WDR5 (unknown origin) interaction with MLL1 assess... 26958703
WD repeat-containing protein 5 IC50 = 0.9 nM 9.05 Inhibition of fluorescence-labeled Ac-ARA peptide binding to WDR5 (unknown origi... 27598236
Histone-lysine N-methyltransferase 2A/WDR5 IC50 = 0.9 nM 9.05 Inhibition of MLL1-WDR5 (unknown origin) protein-protein interaction by fluoresc... 29254892
WD repeat-containing protein 5 IC50 = 0.9 nM 9.05 Displacement of fluorescence-labelled Ac-ARA peptide from WDR5 (unknown origin) ... 30626558
Unchecked IC50 = 0.9 nM 9.05 Inhibition of human full length WDR5/RbBP5 (1 to 538 residues)/ASH2L (1 to 635 r... 39026653
MLL1/ASH2L/RBBP5/WDR5 complex IC50 = 300.0 nM 6.52 Inhibition of His-SUMO-fused MLL1 (3762 to 3969 residues) interaction with His-S... 27720555
MLL1/ASH2L/RBBP5/WDR5 complex IC50 = 300.0 nM 6.52 Inhibition of recombinant SUMO-fused MLL1/ASH2L/RBBP5/WDR5 complex histone methy... 27598236
Histone-lysine N-methyltransferase 2A IC50 = 320.0 nM 6.5 Inhibition of SUMO-His-tagged MLL1 activity (unknown origin) expressed in Escher... 26958703
Histone-lysine N-methyltransferase 2A IC50 = 320.0 nM 6.5 Inhibition of recombinant SUMO-tagged MLL1 (unknown origin) by histone methyl tr... 28478342

Literature References

PubMed DOI Target Context # Activities
26958703 10.1021/acs.jmedchem.5b01630 NON-PROTEIN TARGET 2
26958703 10.1021/acs.jmedchem.5b01630 Histone-lysine N-methyltransferase 2A 1
26958703 10.1021/acs.jmedchem.5b01630 WD repeat-containing protein 5 1
26958703 10.1021/acs.jmedchem.5b01630 MV4-11 1
27720555 10.1016/j.bmc.2016.09.073 MLL1/ASH2L/RBBP5/WDR5 complex 1
27598236 10.1016/j.ejmech.2016.08.036 WD repeat-containing protein 5 1
27598236 10.1016/j.ejmech.2016.08.036 MLL1/ASH2L/RBBP5/WDR5 complex 1
28478342 10.1016/j.ejmech.2017.04.047 Histone-lysine N-methyltransferase 2A 1
29254892 10.1016/j.bmc.2017.11.045 Histone-lysine N-methyltransferase 2A/WDR5 1
30626558 10.1016/j.bmcl.2018.12.035 WD repeat-containing protein 5 1
39026653 10.1039/d4md00202d Unchecked 1

Data from ChEMBL 36 via Core Engine