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Compound Detail

CHEMBL5271605

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Cc1cc(Nc2cc3c(cn2)ncc(=O)n3-c2ccc(N)cc2)ncc1N1CCN(C(C)C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5271605
Phase Preclinical
Structure Type MOL
InChI Key QMOGUJRFFQFGOR-UHFFFAOYSA-N
16
Targets
22
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

470.6
MW (Da)
3.34
ALogP
9
HBA
2
HBD
105.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30N8O
MW 470.58
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.12

Activity Summary

IC50 22 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BaF3
CHEMBL614524
 IC50 8.1 7.366 8.0 5
MV4-11
CHEMBL613835
 IC50 7.82 7.82 15.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 7.52 7.365 30.0 2
MOLM-13
CHEMBL3706572
 IC50 6.88 6.88 132.0 1
Unchecked
CHEMBL612545
 IC50 5.96 5.725 1091.0 2
RS4-11
CHEMBL2366159
 IC50 5.86 5.86 1397.0 1
Z-138
CHEMBL4483276
 IC50 5.84 5.84 1436.0 1
JeKo-1
CHEMBL4296445
 IC50 5.82 5.82 1521.0 1
MM1.S
CHEMBL4296471
 IC50 5.8 5.8 1579.0 1
KG-1
CHEMBL612264
 IC50 5.61 5.61 2459.0 1
Rec1
CHEMBL4483266
 IC50 5.41 5.41 3915.0 1
MOLT-4
CHEMBL614177
 IC50 5.36 5.36 4334.0 1
HL-60
CHEMBL383
 IC50 5.19 5.19 6499.0 1
OCI-AML-3
CHEMBL4296479
 IC50 5.19 5.19 6441.0 1
HCC1954
CHEMBL1075459
 IC50 4.93 4.93 11602.0 1
WI-38
CHEMBL614391
 IC50 4.78 4.78 16606.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BaF3 IC50 = 8.0 nM 8.1 Antiproliferative activity against mouse BaF3 cells harboring FLT3-D835V mutant ... 36638621
MV4-11 IC50 = 15.0 nM 7.82 Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... 36638621
BaF3 IC50 = 26.0 nM 7.58 Antiproliferative activity against mouse BaF3 cells harboring FLT3-ITD/D835Y mut... 36638621
Receptor-type tyrosine-protein kinase FLT3 IC50 = 30.0 nM 7.52 Inhibition of human FLT3 D835Y mutant using TK peptide as substrate incubated fo... 36638621
BaF3 IC50 = 40.0 nM 7.4 Antiproliferative activity against mouse BaF3 cells harboring FLT3-F691L mutant ... 36638621
Receptor-type tyrosine-protein kinase FLT3 IC50 = 62.0 nM 7.21 Inhibition of human wild type FLT3 using TK peptide as substrate incubated for 1... 36638621
MOLM-13 IC50 = 132.0 nM 6.88 Antiproliferative activity against human MOLM-13 cells assessed as inhibition of... 36638621
BaF3 IC50 = 131.0 nM 6.88 Antiproliferative activity against mouse BaF3 cells harboring FLT3-D835F mutant ... 36638621
BaF3 IC50 = 136.0 nM 6.87 Antiproliferative activity against mouse BaF3 cells harboring FLT3-ITD mutant as... 36638621
Unchecked IC50 = 1091.0 nM 5.96 Antiproliferative activity against human MINO cells assessed as inhibition of ce... 36638621
RS4-11 IC50 = 1397.0 nM 5.86 Antiproliferative activity against human RS4-11 cells assessed as inhibition of ... 36638621
Z-138 IC50 = 1436.0 nM 5.84 Antiproliferative activity against human Z138 cells assessed as inhibition of ce... 36638621
JeKo-1 IC50 = 1521.0 nM 5.82 Antiproliferative activity against human JeKo-1 cells assessed as inhibition of ... 36638621
MM1.S IC50 = 1579.0 nM 5.8 Antiproliferative activity against human MM1.S cells assessed as inhibition of c... 36638621
KG-1 IC50 = 2459.0 nM 5.61 Antiproliferative activity against human KG-1 cells assessed as inhibition of ce... 36638621
Unchecked IC50 = 3273.0 nM 5.49 Antiproliferative activity against human PBMCs assessed as inhibition of cell gr... 36638621
Rec1 IC50 = 3915.0 nM 5.41 Antiproliferative activity against human REC1 cells assessed as inhibition of ce... 36638621
MOLT-4 IC50 = 4334.0 nM 5.36 Antiproliferative activity against human MOLT-4 cells assessed as inhibition of ... 36638621
OCI-AML-3 IC50 = 6441.0 nM 5.19 Antiproliferative activity against human OCI-AML-3 cells assessed as inhibition ... 36638621
HL-60 IC50 = 6499.0 nM 5.19 Antiproliferative activity against human HL-60 cells assessed as inhibition of c... 36638621

Literature References

PubMed DOI Target Context # Activities
36638621 10.1016/j.bmc.2023.117155 Receptor-type tyrosine-protein kinase FLT3 8
36638621 10.1016/j.bmc.2023.117155 BaF3 5
36638621 10.1016/j.bmc.2023.117155 Unchecked 2
36638621 10.1016/j.bmc.2023.117155 MM1.S 1
36638621 10.1016/j.bmc.2023.117155 WI-38 1
36638621 10.1016/j.bmc.2023.117155 RS4-11 1
36638621 10.1016/j.bmc.2023.117155 HL-60 1
36638621 10.1016/j.bmc.2023.117155 JeKo-1 1
36638621 10.1016/j.bmc.2023.117155 Rec1 1
36638621 10.1016/j.bmc.2023.117155 KG-1 1
36638621 10.1016/j.bmc.2023.117155 MOLT-4 1
36638621 10.1016/j.bmc.2023.117155 OCI-AML-3 1
36638621 10.1016/j.bmc.2023.117155 HCC1954 1
36638621 10.1016/j.bmc.2023.117155 Z-138 1
36638621 10.1016/j.bmc.2023.117155 ADMET 1
36638621 10.1016/j.bmc.2023.117155 MOLM-13 1
36638621 10.1016/j.bmc.2023.117155 MV4-11 1

Data from ChEMBL 36 via Core Engine