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Compound Detail

CHEMBL5287072

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Cc1cc(Nc2cc3c(cn2)ncc(=O)n3-c2ccc(N)cc2)ncc1N1C[C@@H](C)N[C@@H](C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5287072
Phase Preclinical
Structure Type MOL
InChI Key OPQJEPUQNPLOCR-CALCHBBNSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

456.6
MW (Da)
3.00
ALogP
9
HBA
3
HBD
114.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N8O
MW 456.55
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.69

Activity Summary

IC50 9 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MV4-11
CHEMBL613835
 IC50 7.62 7.62 24.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 7.48 7.275 33.0 2
BaF3
CHEMBL614524
 IC50 7.16 6.57 70.0 5
MOLM-13
CHEMBL3706572
 IC50 6.72 6.72 191.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MV4-11 IC50 = 24.0 nM 7.62 Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... 36638621
Receptor-type tyrosine-protein kinase FLT3 IC50 = 33.0 nM 7.48 Inhibition of human FLT3 D835Y mutant using TK peptide as substrate incubated fo... 36638621
BaF3 IC50 = 70.0 nM 7.16 Antiproliferative activity against mouse BaF3 cells harboring FLT3-D835V mutant ... 36638621
Receptor-type tyrosine-protein kinase FLT3 IC50 = 85.0 nM 7.07 Inhibition of human wild type FLT3 using TK peptide as substrate incubated for 1... 36638621
BaF3 IC50 = 169.0 nM 6.77 Antiproliferative activity against mouse BaF3 cells harboring FLT3-ITD/D835Y mut... 36638621
MOLM-13 IC50 = 191.0 nM 6.72 Antiproliferative activity against human MOLM-13 cells assessed as inhibition of... 36638621
BaF3 IC50 = 257.0 nM 6.59 Antiproliferative activity against mouse BaF3 cells harboring FLT3-F691L mutant ... 36638621
BaF3 IC50 = 681.0 nM 6.17 Antiproliferative activity against mouse BaF3 cells harboring FLT3-ITD mutant as... 36638621
BaF3 IC50 = 689.0 nM 6.16 Antiproliferative activity against mouse BaF3 cells harboring FLT3-D835F mutant ... 36638621

Literature References

PubMed DOI Target Context # Activities
36638621 10.1016/j.bmc.2023.117155 BaF3 5
36638621 10.1016/j.bmc.2023.117155 Receptor-type tyrosine-protein kinase FLT3 2
36638621 10.1016/j.bmc.2023.117155 MV4-11 1
36638621 10.1016/j.bmc.2023.117155 MOLM-13 1

Data from ChEMBL 36 via Core Engine