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Compound Detail

CHEMBL3897349

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Cc1c(-c2c(Cl)cc(C(N)=O)c3[nH]c4c(c23)CC[C@H](C(C)(C)O)C4)cccc1-n1c(=O)c2cccc(F)c2n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3897349
Phase Preclinical
Structure Type MOL
InChI Key KABDJJRRZYJNRL-INIZCTEOSA-N
2
Targets
19
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names

Molecular Properties

589.1
MW (Da)
4.91
ALogP
6
HBA
3
HBD
123.1
PSA (Ų)
0.28
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H30ClFN4O4
MW 589.07
Aromatic Rings 5
Heavy Atoms 42
NP-Likeness -0.32

Activity Summary

IC50 19 meas. best 9.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.08 8.7215 0.8 13
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 5.12 5.0433 7500.0 6

Pharmacokinetic Data

Parameter Value Units Species
AUC 14726.75 ng.hr.mL-1 Mus musculus
CL 15.0 % Mus musculus
Cmax 4500.0 nM Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 0.84 nM 9.08 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 0.84 nM 9.08 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 0.9 nM 9.05 Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human r... -
Tyrosine-protein kinase BTK IC50 = 0.9 nM 9.05 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 0.9 nM 9.05 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 0.9 nM 9.05 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 1.2 nM 8.92 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 1.2 nM 8.92 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 1.2 nM 8.92 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 1.2 nM 8.92 Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human r... -
Tyrosine-protein kinase BTK IC50 = 1.5 nM 8.82 Inhibition of full length recombinant human His-tagged BTK expressed in baculovi... 27583770
Tyrosine-protein kinase BTK IC50 = 19.0 nM 7.72 Inhibition of BTK in human Ramos-B cells assessed as suppression of BCR/anti-IgG... 27583770
Tyrosine-protein kinase BTK IC50 = 160.0 nM 6.8 Inhibition of BTK in human whole blood assessed as suppression of BCR/anti-IgM/I... 27583770
Tyrosine-protein kinase JAK2 IC50 = 7500.0 nM 5.12 Jak2 Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plate... -
Tyrosine-protein kinase JAK2 IC50 = 7500.0 nM 5.12 Jak2 Tyrosine Kinase Assay: Compounds with activity against Jak2 tyrosine kinase... -
Tyrosine-protein kinase JAK2 IC50 = 7500.0 nM 5.12 Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. Th... -
Tyrosine-protein kinase JAK2 IC50 = 7500.0 nM 5.12 Jak2 Tyrosine Kinase Assay: Compounds with activity against Jak2 tyrosine kinase... -
Tyrosine-protein kinase JAK2 IC50 = 13000.0 nM 4.89 Jak2 Tyrosine Kinase Assay: Compounds with activity against Jak2 tyrosine kinase... -
Tyrosine-protein kinase JAK2 IC50 = 13000.0 nM 4.89 Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. Th... -

Literature References

PubMed DOI Target Context # Activities
27583770 10.1021/acs.jmedchem.6b01088 ADMET 4
27583770 10.1021/acs.jmedchem.6b01088 Tyrosine-protein kinase BTK 3
27583770 10.1021/acs.jmedchem.6b01088 Unchecked 1

Data from ChEMBL 36 via Core Engine