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Compound Detail

CHEMBL3326004

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CCCCNc1ncc2c(-c3ccc(S(=O)(=O)N4CCN(C)CC4)c(F)c3)cn([C@H]3CC[C@H](O)CC3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3326004
Phase Preclinical
Structure Type MOL
InChI Key DCFNMFYAKVXCLN-MEMLXQNLSA-N
4
Targets
8
Activities
1
Assay Types
8
PK Parameters
5
Publications
0
Known Names

Molecular Properties

544.7
MW (Da)
3.86
ALogP
8
HBA
2
HBD
103.6
PSA (Ų)
0.42
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H37FN6O3S
MW 544.70
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.31

Activity Summary

IC50 8 meas. best 9.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase Mer
CHEMBL5331
 IC50 9.24 9.24 0.6 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 8.92 8.92 1.2 2
Tyrosine-protein kinase receptor UFO
CHEMBL4895
 IC50 7.66 7.66 22.0 2
Tyrosine-protein kinase receptor TYRO3
CHEMBL5314
 IC50 7.48 7.48 33.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 147.07 ng.hr.mL-1 Mus musculus
AUC 359.5 ng.hr.mL-1 Mus musculus
CL 103.0 mL.min-1.kg-1 Mus musculus
Cmax 400.0 nM Mus musculus
Cmax 390.0 nM Mus musculus
F 25.0 % Mus musculus
T1/2 0.8 hr Mus musculus
Tmax 0.25 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase Mer IC50 = 0.57 nM 9.24 Inhibition of Mer (unknown origin) by Off-chip Mobility Shift Assay 25068800
Tyrosine-protein kinase Mer IC50 = 0.57 nM 9.24 Inhibition Assay: Inhibition constants of MerTK, Flt3, Tyro3 and Axl kinase acti... -
Receptor-type tyrosine-protein kinase FLT3 IC50 = 1.2 nM 8.92 Inhibition of Flt3 (unknown origin) by Off-chip Mobility Shift Assay 25068800
Receptor-type tyrosine-protein kinase FLT3 IC50 = 1.2 nM 8.92 Inhibition Assay: Inhibition constants of MerTK, Flt3, Tyro3 and Axl kinase acti... -
Tyrosine-protein kinase receptor UFO IC50 = 22.0 nM 7.66 Inhibition of Axl (unknown origin) by Off-chip Mobility Shift Assay 25068800
Tyrosine-protein kinase receptor UFO IC50 = 22.0 nM 7.66 Inhibition Assay: Inhibition constants of MerTK, Flt3, Tyro3 and Axl kinase acti... -
Tyrosine-protein kinase receptor TYRO3 IC50 = 33.0 nM 7.48 Inhibition of Tyro3 (unknown origin) by Off-chip Mobility Shift Assay 25068800
Tyrosine-protein kinase receptor TYRO3 IC50 = 33.0 nM 7.48 Inhibition Assay: Inhibition constants of MerTK, Flt3, Tyro3 and Axl kinase acti... -

Literature References

PubMed DOI Target Context # Activities
25068800 10.1021/jm500749d Mus musculus 9
25068800 10.1021/jm500749d Receptor-type tyrosine-protein kinase FLT3 1
25068800 10.1021/jm500749d Tyrosine-protein kinase Mer 1
25068800 10.1021/jm500749d Tyrosine-protein kinase receptor UFO 1
25068800 10.1021/jm500749d Tyrosine-protein kinase receptor TYRO3 1

Data from ChEMBL 36 via Core Engine