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Compound Detail

CHEMBL5198364

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CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5ncn(Cc6ccccc6)c5c4)[nH]n3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5198364
Phase Preclinical
Structure Type MOL
InChI Key JTYYECWUMLHCSJ-UHFFFAOYSA-N
16
Targets
21
Activities
1
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

505.6
MW (Da)
5.23
ALogP
6
HBA
3
HBD
90.9
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H31N7O
MW 505.63
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.58

Activity Summary

IC50 21 meas. best 8.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 8.73 7.915 1.8 2
NT-3 growth factor receptor
CHEMBL5608
 IC50 7.88 7.36 13.0 2
MV4-11
CHEMBL613835
 IC50 7.66 7.66 22.1 2
Unchecked
CHEMBL612545
 IC50 7.5 6.8067 31.8 3
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 6.79 6.79 163.7 1
Hs-578T
CHEMBL614645
 IC50 6.75 6.75 177.1 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 6.71 6.71 196.0 1
RXF 393
CHEMBL614886
 IC50 6.55 6.55 281.6 1
Platelet-derived growth factor receptor alpha
CHEMBL2007
 IC50 6.43 6.43 370.9 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 6.42 6.42 382.6 1
K562
CHEMBL385
 IC50 6.37 6.37 430.6 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
 IC50 6.34 6.34 454.0 1
Malme-3M
CHEMBL614021
 IC50 6.32 6.32 479.2 1
IGROV-1
CHEMBL613984
 IC50 6.3 6.3 505.4 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 6.18 6.18 654.1 1
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 5.85 5.85 1400.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 19.9 mL.min-1.kg-1 Homo sapiens
CL 31.3 mL.min-1.kg-1 Mus musculus
T1/2 1.043 hr Homo sapiens
T1/2 0.7383 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-type tyrosine-protein kinase FLT3 IC50 = 1.84 nM 8.73 Inhibition of human FLT3-ITD mutant preincubated with enzyme for 20 mins followe... 34550682
NT-3 growth factor receptor IC50 = 13.02 nM 7.88 Inhibition of TRKC (unknown origin) in presence of [gamma33P]ATP by radiometric ... 35872544
MV4-11 IC50 = 22.14 nM 7.66 Antiproliferative activity against FLT3-ITD-dependent human MV4-11 cells after 7... 35872544
MV4-11 IC50 = 22.14 nM 7.66 Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... 34550682
Unchecked IC50 = 31.8 nM 7.5 Antiproliferative activity against NTRK3-fused human IMS-M2 cells after 72 hrs b... 35872544
Unchecked IC50 = 40.51 nM 7.39 Antiproliferative activity against NTRK3-fused human MO-91 cells after 72 hrs by... 35872544
Receptor-type tyrosine-protein kinase FLT3 IC50 = 79.51 nM 7.1 Inhibition of FLT3 (unknown origin) in presence of [gamma33P]ATP by radiometric ... 35872544
NT-3 growth factor receptor IC50 = 146.0 nM 6.84 Inhibition of TRKC (unknown origin) incubated for 60 mins and measured after 3 h... 35872544
Macrophage colony-stimulating factor 1 receptor IC50 = 163.7 nM 6.79 Inhibition of FMS (unknown origin) in presence of [gamma33P]ATP by radiometric H... 35872544
Hs-578T IC50 = 177.1 nM 6.75 Antiproliferative activity against human Hs-578T cells after 72 hrs by CellTiter... 35872544
Fibroblast growth factor receptor 1 IC50 = 196.0 nM 6.71 Inhibition of FGFR1 (unknown origin) in presence of [gamma33P]ATP by radiometric... 35872544
RXF 393 IC50 = 281.6 nM 6.55 Antiproliferative activity against human RXF 393 cells after 72 hrs by CellTiter... 35872544
Platelet-derived growth factor receptor alpha IC50 = 370.9 nM 6.43 Inhibition of PDGFR-alpha (unknown origin) in presence of [gamma33P]ATP by radio... 35872544
Mast/stem cell growth factor receptor Kit IC50 = 382.6 nM 6.42 Inhibition of KIT (unknown origin) in presence of [gamma33P]ATP by radiometric H... 35872544
K562 IC50 = 430.6 nM 6.37 Antiproliferative activity against human K562 cells after 72 hrs by CellTiter-Gl... 35872544
BDNF/NT-3 growth factors receptor IC50 = 454.0 nM 6.34 Inhibition of TRKB (unknown origin) in presence of [gamma33P]ATP by radiometric ... 35872544
Malme-3M IC50 = 479.2 nM 6.32 Antiproliferative activity against human Malme-3M cells after 72 hrs by CellTite... 35872544
IGROV-1 IC50 = 505.4 nM 6.3 Antiproliferative activity against human IGROV-1 cells after 72 hrs by CellTiter... 35872544
Platelet-derived growth factor receptor beta IC50 = 654.1 nM 6.18 Inhibition of PDGFR-beta (unknown origin) in presence of [gamma33P]ATP by radiom... 35872544
High affinity nerve growth factor receptor IC50 = 1400.0 nM 5.85 Inhibition of TRKA (unknown origin) in presence of [gamma33P]ATP by radiometric ... 35872544

Literature References

PubMed DOI Target Context # Activities
35872544 10.1016/j.ejmech.2022.114601 Unchecked 5
35872544 10.1016/j.ejmech.2022.114601 ADMET 4
35872544 10.1016/j.ejmech.2022.114601 NT-3 growth factor receptor 2
35872544 10.1016/j.ejmech.2022.114601 K562 1
34550682 10.1021/acs.jmedchem.1c01196 BaF3 1
34550682 10.1021/acs.jmedchem.1c01196 MV4-11 1
34550682 10.1021/acs.jmedchem.1c01196 Receptor-type tyrosine-protein kinase FLT3 1
35872544 10.1016/j.ejmech.2022.114601 MV4-11 1
35872544 10.1016/j.ejmech.2022.114601 Hs-578T 1
35872544 10.1016/j.ejmech.2022.114601 RXF 393 1
35872544 10.1016/j.ejmech.2022.114601 IGROV-1 1
35872544 10.1016/j.ejmech.2022.114601 Malme-3M 1
35872544 10.1016/j.ejmech.2022.114601 High affinity nerve growth factor receptor 1
35872544 10.1016/j.ejmech.2022.114601 Platelet-derived growth factor receptor beta 1
35872544 10.1016/j.ejmech.2022.114601 Platelet-derived growth factor receptor alpha 1
35872544 10.1016/j.ejmech.2022.114601 Mast/stem cell growth factor receptor Kit 1
35872544 10.1016/j.ejmech.2022.114601 Fibroblast growth factor receptor 1 1
35872544 10.1016/j.ejmech.2022.114601 Macrophage colony-stimulating factor 1 receptor 1
35872544 10.1016/j.ejmech.2022.114601 Receptor-type tyrosine-protein kinase FLT3 1
35872544 10.1016/j.ejmech.2022.114601 BDNF/NT-3 growth factors receptor 1

Data from ChEMBL 36 via Core Engine