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Compound Detail

CHEMBL4448433

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CCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCN(CC)CC5)ncn4)s3)cc2)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4448433
Phase Preclinical
Structure Type MOL
InChI Key YRQLHEOCJDBHLJ-UHFFFAOYSA-N
1
Targets
16
Activities
1
Assay Types
5
PK Parameters
11
Publications
0
Known Names

Molecular Properties

519.6
MW (Da)
4.68
ALogP
10
HBA
3
HBD
124.3
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29N9O2S
MW 519.64
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -2.11

Activity Summary

IC50 16 meas. best 10.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 10.7 8.5675 0.0 16

Pharmacokinetic Data

Parameter Value Units Species
AUC 2796.0 ng.hr.mL-1 Mus musculus
CL 20.2 mL.min-1.kg-1 Mus musculus
Cmax 1081.52 nM Mus musculus
F 38.0 % Mus musculus
T1/2 2.8 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mast/stem cell growth factor receptor Kit IC50 = 0.02 nM 10.7 Inhibition of human c-KIT A loop exon 17 D820Y single mutant using poly (Glu,Tyr... 30968693
Mast/stem cell growth factor receptor Kit IC50 = 0.12 nM 9.92 Inhibition of human c-KIT A loop exon 17 Y823D single mutant using poly (Glu,Tyr... 30968693
Mast/stem cell growth factor receptor Kit IC50 = 0.18 nM 9.74 Inhibition of human c-KIT A loop exon 11/17 V560G/N822K double mutant using poly... 30968693
Mast/stem cell growth factor receptor Kit IC50 = 0.67 nM 9.17 Inhibition of human c-KIT A loop exon 17 D816H single mutant using poly (Glu,Tyr... 30968693
Mast/stem cell growth factor receptor Kit IC50 = 0.81 nM 9.09 Inhibition of human c-KIT A loop exon 17 D820E single mutant using poly (Glu,Tyr... 30968693
Mast/stem cell growth factor receptor Kit IC50 = 0.89 nM 9.05 Inhibition of human c-KIT A loop exon 18 A829P single mutant using poly (Glu,Tyr... 30968693
Mast/stem cell growth factor receptor Kit IC50 = 0.98 nM 9.01 Inhibition of human c-KIT JM domain exon 11 V560G single mutant using poly (Glu,... 30968693
Mast/stem cell growth factor receptor Kit IC50 = 1.37 nM 8.86 Inhibition of human c-KIT ATP binding domain exon 13 K642E single mutant using p... 30968693
Mast/stem cell growth factor receptor Kit IC50 = 1.66 nM 8.78 Inhibition of human c-KIT ATP binding domain exon 14 T670I single mutant using p... 30968693
Mast/stem cell growth factor receptor Kit IC50 = 4.14 nM 8.38 Inhibition of human c-KIT ATP binding domain exon 13 V654A single mutant using p... 30968693
Mast/stem cell growth factor receptor Kit IC50 = 8.56 nM 8.07 Inhibition of human c-KIT A loop exon 17 D816V single mutant using poly (Glu,Tyr... 30968693
Mast/stem cell growth factor receptor Kit IC50 = 9.27 nM 8.03 Inhibition of human c-KIT A loop exon 11/17 V560G/D816V double mutant using poly... 30968693
Mast/stem cell growth factor receptor Kit IC50 = 69.0 nM 7.16 Inhibition of unactivated recombinant human N-terminal 6x-His-tagged c-KIT (547 ... 30968693
Mast/stem cell growth factor receptor Kit IC50 = 82.0 nM 7.09 Inhibition of recombinant human N-terminal 6x-His-tagged c-KIT (547 to 935 resid... 30968693
Mast/stem cell growth factor receptor Kit IC50 = 92.0 nM 7.04 Inhibition of ATP-activated recombinant human N-terminal 6x-His-tagged c-KIT (54... 30968693
Mast/stem cell growth factor receptor Kit IC50 = 102.0 nM 6.99 Inhibition of human c-KIT A loop exon 11/13 V559D/V654A double mutant using poly... 30968693

Literature References

PubMed DOI Target Context # Activities
30968693 10.1021/acs.jmedchem.8b01845 Mast/stem cell growth factor receptor Kit 46
30968693 10.1021/acs.jmedchem.8b01845 ADMET 6
30968693 10.1021/acs.jmedchem.8b01845 GIST430 4
30968693 10.1021/acs.jmedchem.8b01845 Mus musculus 3
30968693 10.1021/acs.jmedchem.8b01845 GISTT1 2
30968693 10.1021/acs.jmedchem.8b01845 GIST882 2
30968693 10.1021/acs.jmedchem.8b01845 GIST48 2
30968693 10.1021/acs.jmedchem.8b01845 Unchecked 2
30968693 10.1021/acs.jmedchem.8b01845 Detroit 551 1
30968693 10.1021/acs.jmedchem.8b01845 PC-3 1
30968693 10.1021/acs.jmedchem.8b01845 A549 1

Data from ChEMBL 36 via Core Engine