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Compound Detail

CHEMBL4552313

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C[C@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc4c(cnn4C)c3)ccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4552313
Phase Preclinical
Structure Type MOL
InChI Key QGNDVASWIHEXCL-AWEZNQCLSA-N
4
Targets
14
Activities
2
Assay Types
10
PK Parameters
20
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
3.69
ALogP
5
HBA
2
HBD
78.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C22H24N6O
MW 388.48
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -2.12

Activity Summary

IC50 10 meas. best 7.85
Kd 4 meas. best 7.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein ENL
CHEMBL4295801
 IC50 7.85 7.0433 14.0 6
Protein ENL
CHEMBL4295801
 Kd 7.61 7.1125 24.5 4
MV4-11
CHEMBL613835
 IC50 6.62 5.54 240.0 2
Protein AF-9
CHEMBL4295761
 IC50 6.22 6.22 600.0 1
MOLM-13
CHEMBL3706572
 IC50 4.13 4.13 74700.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 59.8 ng.hr.mL-1 Mus musculus
AUC 61.0 ng.hr.mL-1 Mus musculus
AUC 423.0 ng.hr.mL-1 Rattus norvegicus
CL 80.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 86.49 nM Mus musculus
F 3.0 % Rattus norvegicus
MRT 1.0 hr Mus musculus
T1/2 0.5 hr Mus musculus
T1/2 0.63 hr Rattus norvegicus
Tmax 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein ENL IC50 = 14.0 nM 7.85 Inhibition of C-terminal 6xHis-tagged ENL YEATS domain (1 to 148 residues) (unkn... 36645983
Protein ENL IC50 = 17.9 nM 7.75 Inhibition of His6-tagged ENL YEATS domain (unknown origin) expressed in Escheri... 35029993
Protein ENL Kd = 24.5 nM 7.61 Binding affinity to C-terminal 6xHis-tagged ENL YEATS domain (1 to 148 residues)... 36645983
Protein ENL Kd = 100.0 nM 7.0 Binding affinity to ENL YEATS domain (unknown origin) at 100 uM by ITC analysis 38628784
Protein ENL Kd = 113.0 nM 6.95 Binding affinity to human MLLT1 by isothermal titration calorimetry 31857843
Protein ENL IC50 = 120.0 nM 6.92 Inhibition of 5x6His-tagged ENL YEATS domain (unknown origin) using biotinylated... 38628784
Protein ENL Kd = 129.0 nM 6.89 Binding affinity to wild type human ENL YEATS domain assessed as dissociation co... 36645983
MV4-11 IC50 = 240.0 nM 6.62 Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... 38628784
Protein ENL IC50 = 260.0 nM 6.58 Inhibition of human MLLT1 by alphascreen assay 31857843
Protein ENL IC50 = 260.0 nM 6.58 Inhibition of wild type human ENL YEATS domain by Alpha screen assay 36645983
Protein ENL IC50 = 260.0 nM 6.58 Inhibition of wild type human ENL YEATS expressed in Escherichia coli Rosetta ce... 38628784
Protein AF-9 IC50 = 600.0 nM 6.22 Binding affinity to MLLT3 in human HEK293 cells by NanoBRET assay 37944866
MV4-11 IC50 = 35000.0 nM 4.46 Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... 36645983
MOLM-13 IC50 = 74700.0 nM 4.13 Antiproliferative activity against human MOLM-13 cells assessed as inhibition of... 36645983

Literature References

PubMed DOI Target Context # Activities
36645983 10.1016/j.ejmech.2023.115093 Protein ENL 11
38628784 10.1021/acsmedchemlett.4c00016 ADMET 7
36645983 10.1016/j.ejmech.2023.115093 ADMET 6
38628784 10.1021/acsmedchemlett.4c00016 Protein ENL 3
31857843 10.1021/acsmedchemlett.9b00460 Protein ENL 2
38628784 10.1021/acsmedchemlett.4c00016 No relevant target 2
- 10.6019/CHEMBL5724709 HEK-293T 2
- 10.6019/CHEMBL5724709 U2OS 2
- 10.6019/CHEMBL5724709 Fibroblast 2
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5724796 Aurora kinase A 1
- 10.6019/CHEMBL5724796 Mitogen-activated protein kinase 1 1
- 10.6019/CHEMBL5724796 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5724796 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL5724796 Casein kinase I isoform delta 1
37944866 10.1016/j.bmcl.2023.129546 Protein AF-9 1
38628784 10.1021/acsmedchemlett.4c00016 MV4-11 1
38628784 10.1021/acsmedchemlett.4c00016 ATP-dependent translocase ABCB1 1
36645983 10.1016/j.ejmech.2023.115093 MV4-11 1
36645983 10.1016/j.ejmech.2023.115093 MOLM-13 1

Data from ChEMBL 36 via Core Engine