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Compound Detail

CHEMBL5397030

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CC1(COc2ccc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)cc2)COC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5397030
Phase Preclinical
Structure Type MOL
InChI Key VPEDGTIAOONCJZ-GASCZTMLSA-N
8
Targets
13
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
4.34
ALogP
7
HBA
3
HBD
94.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28F3N5O2
MW 451.49
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.86

Activity Summary

IC50 13 meas. best 9.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MV4-11
CHEMBL613835
 IC50 9.08 9.08 0.8 1
BaF3
CHEMBL614524
 IC50 9.04 8.896 0.9 5
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 8.13 8.085 7.4 2
MOLM-13
CHEMBL3706572
 IC50 7.98 7.98 10.6 1
MM1.S
CHEMBL4296471
 IC50 5.65 5.65 2245.3 1
MCF7
CHEMBL387
 IC50 5.3 5.3 4982.0 1
HeLa
CHEMBL399
 IC50 5.24 5.24 5782.7 1
Unchecked
CHEMBL612545
 IC50 5.11 5.11 7861.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MV4-11 IC50 = 0.83 nM 9.08 Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... 37838343
BaF3 IC50 = 0.91 nM 9.04 Antiproliferative activity against mouse BaF3 cells harboring FLT3-ITD mutant as... 37838343
BaF3 IC50 = 0.94 nM 9.03 Antiproliferative activity against mouse BaF3 cells harboring FLT3-D835F mutant ... 37838343
BaF3 IC50 = 0.95 nM 9.02 Antiproliferative activity against mouse BaF3 cells harboring FLT3-ITD-D835Y mut... 37838343
BaF3 IC50 = 0.98 nM 9.01 Antiproliferative activity against mouse BaF3 cells harboring FLT3-D835V mutant ... 37838343
BaF3 IC50 = 4.2 nM 8.38 Antiproliferative activity against mouse BaF3 cells harboring FLT3-F691L mutant ... 37838343
Receptor-type tyrosine-protein kinase FLT3 IC50 = 7.42 nM 8.13 Inhibition of wild type FLT3 (unknown origin) 37838343
Receptor-type tyrosine-protein kinase FLT3 IC50 = 9.21 nM 8.04 Inhibition of FLT3 D835Y mutant (unknown origin) 37838343
MOLM-13 IC50 = 10.55 nM 7.98 Antiproliferative activity against human MOLM-13 cells assessed as inhibition of... 37838343
MM1.S IC50 = 2245.33 nM 5.65 Antiproliferative activity against human MM1.S cells assessed as inhibition of c... 37838343
MCF7 IC50 = 4982.0 nM 5.3 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 37838343
HeLa IC50 = 5782.67 nM 5.24 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 37838343
Unchecked IC50 = 7861.33 nM 5.11 Antiproliferative activity against human PBMC cells assessed as inhibition of ce... 37838343

Literature References

PubMed DOI Target Context # Activities
37838343 10.1016/j.bmcl.2023.129519 BaF3 5
37838343 10.1016/j.bmcl.2023.129519 Receptor-type tyrosine-protein kinase FLT3 2
37838343 10.1016/j.bmcl.2023.129519 MV4-11 1
37838343 10.1016/j.bmcl.2023.129519 MOLM-13 1
37838343 10.1016/j.bmcl.2023.129519 MCF7 1
37838343 10.1016/j.bmcl.2023.129519 HeLa 1
37838343 10.1016/j.bmcl.2023.129519 MM1.S 1
37838343 10.1016/j.bmcl.2023.129519 Unchecked 1

Data from ChEMBL 36 via Core Engine