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Compound Detail

CHEMBL5747601

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COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1Cc1ncc(C)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5747601
Phase Preclinical
Structure Type MOL
InChI Key IBCGPVVKHZXWNX-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

490.6
MW (Da)
3.00
ALogP
10
HBA
1
HBD
111.4
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H34N8O2
MW 490.61
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.25

Activity Summary

IC50 7 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase Blk
CHEMBL2250
 IC50 7.26 7.26 55.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 7.26 7.26 55.0 1
Tyrosine-protein kinase Lyn
CHEMBL3905
 IC50 7.26 7.26 55.0 1
Protein-tyrosine kinase 6
CHEMBL4601
 IC50 7.26 7.26 55.0 1
Tyrosine-protein kinase Fyn
CHEMBL1841
 IC50 6.26 6.26 550.0 1
Tyrosine-protein kinase HCK
CHEMBL3234
 IC50 6.26 6.26 550.0 1
Tyrosine-protein kinase FRK
CHEMBL4223
 IC50 6.26 6.26 550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase Blk IC50 = 55.0 nM 7.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -
Protein-tyrosine kinase 6 IC50 = 55.0 nM 7.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -
Tyrosine-protein kinase Lyn IC50 = 55.0 nM 7.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 55.0 nM 7.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -
Tyrosine-protein kinase FRK IC50 = 550.0 nM 6.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -
Tyrosine-protein kinase Fyn IC50 = 550.0 nM 6.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -
Tyrosine-protein kinase HCK IC50 = 550.0 nM 6.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -

Data from ChEMBL 36 via Core Engine