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Compound Detail

CHEMBL3973435

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C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3973435
Phase Preclinical
Structure Type MOL
InChI Key RNOAOAWBMHREKO-UHFFFAOYSA-N
3
Targets
13
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

471.6
MW (Da)
4.22
ALogP
6
HBA
2
HBD
102.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29N5O3
MW 471.56
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.59

Activity Summary

IC50 13 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.52 9.0656 0.3 9
Epidermal growth factor receptor
CHEMBL203
 IC50 8.92 7.675 1.2 2
Tyrosine-protein kinase Tec
CHEMBL4246
 IC50 8.6 8.385 2.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 0.3 nM 9.52 Irreversible inhibition of recombinant human BTK 33773287
Tyrosine-protein kinase BTK IC50 = 0.33 nM 9.48 Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... -
Tyrosine-protein kinase BTK IC50 = 0.63 nM 9.2 Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) ... 31381333
Tyrosine-protein kinase BTK IC50 = 0.63 nM 9.2 Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) ... 36912866
Tyrosine-protein kinase BTK IC50 = 1.0 nM 9.0 Time-Resolved Fluorescence Resonance Energy Transfer Assay: Compounds disclosed ... -
Tyrosine-protein kinase BTK IC50 = 1.0 nM 9.0 Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... -
Tyrosine-protein kinase BTK IC50 = 1.0 nM 9.0 Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... -
Epidermal growth factor receptor IC50 = 1.2 nM 8.92 Inhibition of EGFR (unknown origin) preincubated for 1 hrs followed by substrate... 36912866
Tyrosine-protein kinase BTK IC50 = 2.0 nM 8.7 Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... -
Tyrosine-protein kinase Tec IC50 = 2.5 nM 8.6 Inhibition of TEC (unknown origin) preincubated for 1 hrs followed by substrate ... 36912866
Tyrosine-protein kinase BTK IC50 = 3.2 nM 8.49 Inhibition of BTK phosphorylation at Tyr 223 residue in human Ramos cell incubat... 36912866
Tyrosine-protein kinase Tec IC50 = 6.7 nM 8.17 Inhibition of FLAG-tagged TEC autophosphorylation in HEK293 cells incubated for ... 36912866
Epidermal growth factor receptor IC50 = 370.0 nM 6.43 Inhibition of EGFR autophosphorylation at Tyr1068 residue in EGFR-amplified huma... 36912866

Literature References

PubMed DOI Target Context # Activities
31381333 10.1021/acs.jmedchem.9b00687 Tyrosine-protein kinase BTK 2
36912866 10.1021/acs.jmedchem.2c01938 Tyrosine-protein kinase BTK 2
36912866 10.1021/acs.jmedchem.2c01938 Epidermal growth factor receptor 2
36912866 10.1021/acs.jmedchem.2c01938 Tyrosine-protein kinase Tec 2
36912866 10.1021/acs.jmedchem.2c01938 Unchecked 2
31381333 10.1021/acs.jmedchem.9b00687 Epidermal growth factor receptor 1
31381333 10.1021/acs.jmedchem.9b00687 Rec1 1
33773287 10.1016/j.ejmech.2021.113356 Tyrosine-protein kinase BTK 1

Data from ChEMBL 36 via Core Engine