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Compound Detail

CHEMBL3824089

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COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3824089
Phase Preclinical
Structure Type MOL
InChI Key GMPQGWXPDRNCBL-UHFFFAOYSA-N
5
Targets
8
Activities
3
Assay Types
5
PK Parameters
20
Publications
0
Known Names

Molecular Properties

510.6
MW (Da)
3.46
ALogP
10
HBA
2
HBD
123.7
PSA (Ų)
0.49
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C26H38N8O3
MW 510.64
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.43

Activity Summary

IC50 6 meas. best 8.68
EC50 1 meas. best 8.05
Ki 1 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 Ki 9.1 9.1 0.8 1
Tyrosine-protein kinase Fyn
CHEMBL1841
 IC50 8.68 8.68 2.1 1
MDA-MB-231
CHEMBL400
 EC50 8.05 8.05 9.0 1
Protein-tyrosine kinase 6
CHEMBL4601
 IC50 7.26 7.26 55.0 2
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 6.32 6.28 479.0 3

Pharmacokinetic Data

Parameter Value Units Species
F 25.3 % Mus musculus
Fu 0.094 - Rattus norvegicus
Fu 0.191 - Homo sapiens
T1/2 12.52 hr Homo sapiens
T1/2 2.9 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase Src Ki = 0.8 nM 9.1 Competitive inhibition of C-terminal His-tagged full length human SRC expressed ... 27115835
Tyrosine-protein kinase Fyn IC50 = 2.1 nM 8.68 Inhibition of human FYN using poly[Glu,Tyr]4:1 as substrate in presence of [gamm... 27115835
MDA-MB-231 EC50 = 9.0 nM 8.05 Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... 27115835
Protein-tyrosine kinase 6 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 ABL1 IC50 = 479.0 nM 6.32 Inhibition of human ABL using EAIYAAPFAKKK as substrate in presence of [gamma-33... 27115835
Tyrosine-protein kinase ABL1 IC50 = 550.0 nM 6.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -
Tyrosine-protein kinase ABL1 IC50 = 550.0 nM 6.26 Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 ... -

Literature References

PubMed DOI Target Context # Activities
27115835 10.1021/acs.jmedchem.6b00065 Plasma 4
27115835 10.1021/acs.jmedchem.6b00065 Proto-oncogene tyrosine-protein kinase Src 4
27115835 10.1021/acs.jmedchem.6b00065 MDA-MB-231 4
27115835 10.1021/acs.jmedchem.6b00065 Mus musculus 3
27115835 10.1021/acs.jmedchem.6b00065 Focal adhesion kinase 1 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
27115835 10.1021/acs.jmedchem.6b00065 No relevant target 2
27115835 10.1021/acs.jmedchem.6b00065 Danio rerio 2
27115835 10.1021/acs.jmedchem.6b00065 MCF7 2
27115835 10.1021/acs.jmedchem.6b00065 Unchecked 1
27115835 10.1021/acs.jmedchem.6b00065 Tyrosine-protein kinase ABL1 1
27115835 10.1021/acs.jmedchem.6b00065 ADMET 1
27115835 10.1021/acs.jmedchem.6b00065 Tyrosine-protein kinase Yes 1
27115835 10.1021/acs.jmedchem.6b00065 Proto-oncogene tyrosine-protein kinase receptor Ret 1
27115835 10.1021/acs.jmedchem.6b00065 Platelet-derived growth factor receptor alpha 1
- 10.6019/EOS300108 HepG2 1
27115835 10.1021/acs.jmedchem.6b00065 Serine/threonine-protein kinase mTOR 1
27115835 10.1021/acs.jmedchem.6b00065 Molecular identity unknown 1
27115835 10.1021/acs.jmedchem.6b00065 Liver microsome 1
27115835 10.1021/acs.jmedchem.6b00065 Mast/stem cell growth factor receptor Kit 1

Data from ChEMBL 36 via Core Engine