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Compound Detail

CHEMBL2070045

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COc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2070045
Phase Preclinical
Structure Type MOL
InChI Key XVNMHFWMJGUHNU-UHFFFAOYSA-N
Parent Compound CHEMBL1785020
Active Moiety CHEMBL1785020
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

333.4
MW (Da)
3.82
ALogP
6
HBA
1
HBD
78.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20ClN5O
MW 369.86
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.79

Activity Summary

IC50 7 meas. best 8.22
EC50 1 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.22 8.22 6.0 1
Toxoplasma gondii
CHEMBL612888
 EC50 7.68 7.68 21.0 1
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 7.1 7.1 79.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 6.29 6.29 510.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 6.17 6.17 670.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 6.09 6.09 820.0 1
Ephrin type-A receptor 3
CHEMBL4954
 IC50 5.8 5.8 1600.0 1
Tyrosine-protein kinase CSK
CHEMBL2634
 IC50 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 6.0 nM 8.22 Inhibition of Toxoplasma gondii CDPK1 using syntide-2 peptide as substrate after... 22320388
Toxoplasma gondii EC50 = 21.0 nM 7.68 Antiparasitic activity against Toxoplasma gondii grown on human fibroblast layer... 22320388
Tyrosine-protein kinase Lck IC50 = 79.0 nM 7.1 Inhibition of human LCK using Ac-EIYGEFKKK-OH as substrate after 60 mins 22320388
Epidermal growth factor receptor IC50 = 510.0 nM 6.29 Inhibition of human EGFR using poly glu-Tyr as substrate after 30 mins 22320388
Proto-oncogene tyrosine-protein kinase Src IC50 = 670.0 nM 6.17 Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phos... 22320388
Tyrosine-protein kinase ABL1 IC50 = 820.0 nM 6.09 Inhibition of human ABL using EAIYAAPFAKKK-OH as substrate by phosphor imaging m... 22320388
Ephrin type-A receptor 3 IC50 = 1600.0 nM 5.8 Inhibition of human EPHA3 using myelin basic protein as substrate after 120 mins 22320388
Tyrosine-protein kinase CSK IC50 = 2600.0 nM 5.58 Inhibition of human CSK using Ac-KKKKEEIYFFF-OH as substrate after 180 mins 22320388

Literature References

PubMed DOI Target Context # Activities
22320388 10.1021/jm201713h Unchecked 2
22320388 10.1021/jm201713h Proto-oncogene tyrosine-protein kinase Src 1
22320388 10.1021/jm201713h Tyrosine-protein kinase ABL1 1
22320388 10.1021/jm201713h Tyrosine-protein kinase Lck 1
22320388 10.1021/jm201713h Mitogen-activated protein kinase 14 1
22320388 10.1021/jm201713h Ephrin type-A receptor 3 1
22320388 10.1021/jm201713h Tyrosine-protein kinase CSK 1
22320388 10.1021/jm201713h Epidermal growth factor receptor 1
22320388 10.1021/jm201713h HL-60 1
22320388 10.1021/jm201713h ADMET 1
22320388 10.1021/jm201713h Toxoplasma gondii 1

Data from ChEMBL 36 via Core Engine