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Compound Detail

CHEMBL3908310

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Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1c(=O)c2cccc(F)c2n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3908310
Phase Preclinical
Structure Type MOL
InChI Key LEOYMYOSQPPAAS-UHFFFAOYSA-N
2
Targets
11
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names

Molecular Properties

550.6
MW (Da)
4.76
ALogP
6
HBA
3
HBD
123.1
PSA (Ų)
0.29
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 C32H27FN4O4
MW 550.59
Aromatic Rings 6
Heavy Atoms 41
NP-Likeness -0.36

Activity Summary

IC50 11 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 8.64 7.6856 2.3 9
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 5.92 5.81 1200.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 13764.75 ng.hr.mL-1 Mus musculus
Cmax 2200.0 nM Mus musculus
T1/2 1.15 hr -
T1/2 1.15 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 2.3 nM 8.64 Inhibition of full length recombinant human His-tagged BTK expressed in baculovi... 27583770
Tyrosine-protein kinase BTK IC50 = 2.3 nM 8.64 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 2.8 nM 8.55 Inhibition of full length recombinant human His-tagged BTK expressed in baculovi... 27583770
Tyrosine-protein kinase BTK IC50 = 4.4 nM 8.36 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 4.6 nM 8.34 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 = 190.0 nM 6.72 Inhibition of BTK in human whole blood assessed as suppression of BCR/anti-IgM/I... 27583770
Tyrosine-protein kinase BTK IC50 = 630.0 nM 6.2 Inhibition of BTK in human whole blood assessed as suppression of BCR/anti-IgM/I... 27583770
Tyrosine-protein kinase BTK IC50 = 990.0 nM 6.0 Inhibition of BTK in human whole blood assessed as suppression of BCR/anti-IgM/I... 27583770
Tyrosine-protein kinase JAK2 IC50 = 1200.0 nM 5.92 Jak2 Tyrosine Kinase Assay: Compounds with activity against Jak2 tyrosine kinase... -
Tyrosine-protein kinase JAK2 IC50 = 2000.0 nM 5.7 Jak2 Tyrosine Kinase Assay: Compounds with activity against Jak2 tyrosine kinase... -

Literature References

PubMed DOI Target Context # Activities
27583770 10.1021/acs.jmedchem.6b01088 ADMET 14
27583770 10.1021/acs.jmedchem.6b01088 Tyrosine-protein kinase BTK 7
27583770 10.1021/acs.jmedchem.6b01088 Molecular identity unknown 3
27583770 10.1021/acs.jmedchem.6b01088 No relevant target 3
27583770 10.1021/acs.jmedchem.6b01088 Unchecked 1

Data from ChEMBL 36 via Core Engine