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Compound Detail

CHEMBL3670082

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Cn1cc(-c2cccc(N3CCc4c(sc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccncn2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3670082
Phase Preclinical
Structure Type MOL
InChI Key QAESSIFTPVEYRY-UHFFFAOYSA-N
2
Targets
7
Activities
3
Assay Types
19
PK Parameters
9
Publications
0
Known Names

Molecular Properties

527.6
MW (Da)
4.47
ALogP
8
HBA
2
HBD
100.3
PSA (Ų)
0.40
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H29N5O3S
MW 527.65
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.63

Activity Summary

IC50 4 meas. best 8.7
EC50 2 meas. best 7.66
Ki 1 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 Ki 8.89 8.89 1.3 1
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 8.7 7.92 2.0 3
Tyrosine-protein kinase BTK
CHEMBL5251
 EC50 7.66 7.57 22.0 2
Tyrosine-protein kinase BTK
CHEMBL3259478
 IC50 7.19 7.19 64.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 16.0 mL.min-1.kg-1 Rattus norvegicus
CL 11.0 mL.min-1.kg-1 Homo sapiens
CL 10.0 mL.min-1.kg-1 Rattus norvegicus
CL 22.0 mL.min-1.kg-1 Mus musculus
CL 7.0 mL.min-1.kg-1 Canis lupus familiaris
CL 17.0 mL.min-1.kg-1 Macaca fascicularis
CL 35.0 mL.min-1.kg-1 Mus musculus
CL 18.0 mL.min-1.kg-1 Rattus norvegicus
CL 15.0 mL.min-1.kg-1 Canis lupus familiaris
CL 18.0 mL.min-1.kg-1 Macaca fascicularis
CL 8.0 mL.min-1.kg-1 Homo sapiens
CL 2.0 mL.min-1.kg-1 Mus musculus
CL 1.0 mL.min-1.kg-1 Canis lupus familiaris
CL 31.0 mL.min-1.kg-1 Macaca fascicularis
F 37.0 % Rattus norvegicus
F 77.0 % Mus musculus
F 45.0 % Mus musculus
F 23.0 % Rattus norvegicus
F 27.0 % Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK Ki = 1.28 nM 8.89 Inhibition of recombinant human full length His-tagged BTK expressed in baculovi... 28626519
Tyrosine-protein kinase BTK IC50 = 2.0 nM 8.7 Inhibition of recombinant human full length His-tagged BTK expressed in baculovi... 28626519
Tyrosine-protein kinase BTK IC50 = 10.0 nM 8.0 Biochemical Assay: A generalized procedure for a standard biochemical Btk Kinase... -
Tyrosine-protein kinase BTK EC50 = 22.0 nM 7.66 Inhibition of BTK in human B-cells assessed as decrease in BCR-stimulated B-cell... 28626519
Tyrosine-protein kinase BTK EC50 = 33.0 nM 7.48 Inhibition of BTK in human monocytes assessed as inhibition of FCgammaR activati... 28626519
Tyrosine-protein kinase BTK IC50 = 64.0 nM 7.19 Inhibition of BTK in goat F(ab')2anti-mouse IgM-stimulated Balb/c mouse splenocy... 28626519
Tyrosine-protein kinase BTK IC50 = 87.0 nM 7.06 Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human whole blood as... 28626519

Literature References

PubMed DOI Target Context # Activities
28626519 10.1021/acsmedchemlett.7b00103 Rattus norvegicus 8
28626519 10.1021/acsmedchemlett.7b00103 Tyrosine-protein kinase BTK 6
28626519 10.1021/acsmedchemlett.7b00103 ADMET 5
28626519 10.1021/acsmedchemlett.7b00103 Liver 4
28626519 10.1021/acsmedchemlett.7b00103 Unchecked 4
28626519 10.1021/acsmedchemlett.7b00103 Mus musculus 3
28626519 10.1021/acsmedchemlett.7b00103 Canis familiaris 2
28626519 10.1021/acsmedchemlett.7b00103 No relevant target 1
28626519 10.1021/acsmedchemlett.7b00103 Cynomolgus monkey 1

Data from ChEMBL 36 via Core Engine