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Compound Detail

CHEMBL4174577

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CCC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-n5cccn5)cc4c32)ccc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4174577
Phase Preclinical
Structure Type MOL
InChI Key PBMXZMWSHNTUPQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
4.38
ALogP
6
HBA
1
HBD
81.8
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21N5O2
MW 423.48
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -2.00

Activity Summary

IC50 1 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 5.16 5.16 6873.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 6873.0 nM 5.16 Inhibition of recombinant full length His-tagged human BTK expressed in baculovi... 28628824

Literature References

PubMed DOI Target Context # Activities
28628824 10.1016/j.ejmech.2017.06.016 Unchecked 7
28628824 10.1016/j.ejmech.2017.06.016 Epidermal growth factor receptor 3
28628824 10.1016/j.ejmech.2017.06.016 Cytoplasmic tyrosine-protein kinase BMX 2
28628824 10.1016/j.ejmech.2017.06.016 Tyrosine-protein kinase JAK2 2
28628824 10.1016/j.ejmech.2017.06.016 Z-138 1
28628824 10.1016/j.ejmech.2017.06.016 Tyrosine-protein kinase BTK 1
28628824 10.1016/j.ejmech.2017.06.016 SU-DHL-2 1
28628824 10.1016/j.ejmech.2017.06.016 LNCaP C4-2 1
28628824 10.1016/j.ejmech.2017.06.016 DU-145 1
28628824 10.1016/j.ejmech.2017.06.016 HeLa 1
28628824 10.1016/j.ejmech.2017.06.016 NCI-H1975 1
28628824 10.1016/j.ejmech.2017.06.016 NCI-H358 1
28628824 10.1016/j.ejmech.2017.06.016 A549 1
28628824 10.1016/j.ejmech.2017.06.016 NCI-H460 1
28628824 10.1016/j.ejmech.2017.06.016 A-431 1
28628824 10.1016/j.ejmech.2017.06.016 HCT-116 1
28628824 10.1016/j.ejmech.2017.06.016 Tyrosine-protein kinase JAK1 1
28628824 10.1016/j.ejmech.2017.06.016 Receptor tyrosine-protein kinase erbB-3 1
28628824 10.1016/j.ejmech.2017.06.016 BaF3 1
28628824 10.1016/j.ejmech.2017.06.016 Tyrosine-protein kinase JAK3 1

Data from ChEMBL 36 via Core Engine