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Compound Detail

CHEMBL5712062

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C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)C2C=CC(F)=CC21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5712062
Phase Preclinical
Structure Type MOL
InChI Key VXYZCOCRVAQWBG-VCANKDNSSA-N
20
Targets
30
Activities
3
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

408.4
MW (Da)
2.33
ALogP
7
HBA
1
HBD
110.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21FN6O2
MW 408.44
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.08

Activity Summary

IC50 25 meas. best 9.72
Ki 3 meas. best 10.0
EC50 2 meas. best 8.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
 Ki 10.0 8.96 0.1 2
SLC34A2-ROS1
CHEMBL4680045
 IC50 9.72 9.72 0.2 1
Unchecked
CHEMBL612545
 IC50 9.7 8.8125 0.2 4
H-2 class II histocompatibility antigen gamma chain/Proto-oncogene tyrosine-protein kinase ROS
CHEMBL6066844
 IC50 9.64 9.46 0.2 2
BaF3
CHEMBL614524
 IC50 9.21 8.3067 0.6 3
ALK tyrosine kinase receptor
CHEMBL4247
 Ki 9.15 9.15 0.7 1
HCC78
CHEMBL4296421
 IC50 9.0 8.97 1.0 2
Leukocyte tyrosine kinase receptor
CHEMBL5627
 IC50 8.57 8.57 2.7 1
Tyrosine-protein kinase Fer
CHEMBL3982
 IC50 8.48 8.48 3.3 1
NIH3T3
CHEMBL614822
 EC50 8.24 8.145 5.8 2
Tyrosine-protein kinase Fes/Fps
CHEMBL5455
 IC50 8.22 8.22 6.0 1
Protein-tyrosine kinase 2-beta
CHEMBL5469
 IC50 7.85 7.85 14.0 1
Focal adhesion kinase 1
CHEMBL2695
 IC50 7.77 7.77 17.0 1
Activated CDC42 kinase 1
CHEMBL4599
 IC50 7.77 7.77 17.0 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
 IC50 7.64 7.64 23.0 1
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 7.62 7.62 24.0 1
NT-3 growth factor receptor
CHEMBL5608
 IC50 7.34 7.34 46.0 1
Tyrosine-protein kinase FRK
CHEMBL4223
 IC50 7.28 7.28 53.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 7.25 6.875 56.0 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 6.28 6.28 529.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 12.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase ROS Ki = 0.1 nM 10.0 Binding affinity to recombinant human ROS1 L2026M mutant assessed as inhibition ... 25733882
SLC34A2-ROS1 IC50 = 0.19 nM 9.72 Inhibition of SLC34A2-ROS1 fusion protein expressed in human HCC78 cells assesse... 25733882
Unchecked IC50 = 0.2 nM 9.7 Inhibition of FIG-ROS1 long isoform fusion protein expressed in mouse NIH3T3 cel... 25733882
H-2 class II histocompatibility antigen gamma chain/Proto-oncogene tyrosine-protein kinase ROS IC50 = 0.23 nM 9.64 Inhibition of CD74-ROS1 expressed in mouse BaF3 cells assessed as inhibition of ... 25733882
Unchecked IC50 = 0.24 nM 9.62 Inhibition of FIG-ROS1 short isoform fusion protein expressed in mouse NIH3T3 ce... 25733882
H-2 class II histocompatibility antigen gamma chain/Proto-oncogene tyrosine-protein kinase ROS IC50 = 0.53 nM 9.28 Inhibition of CD74-ROS1 expressed in mouse NIH3T3 cells assessed as inhibition o... 25733882
Unchecked IC50 = 0.57 nM 9.24 Inhibition of CD74-ROS1 L2026M mutant expressed in mouse BaF3 cells assessed as ... 25733882
BaF3 IC50 = 0.62 nM 9.21 Antiproliferative activity against mouse BaF3 cells harboring CD74-ROS1 assessed... 25733882
ALK tyrosine kinase receptor Ki = 0.7 nM 9.15 Binding affinity to recombinant ALK L1196M mutant (unknown origin) assessed as i... 25733882
HCC78 IC50 = 1.0 nM 9.0 Antiproliferative activity against human HCC78 cells assessed as reduction in ce... 25733882
BaF3 IC50 = 1.1 nM 8.96 Antiproliferative activity against mouse BaF3 cells harboring CD74-ROS1 L2026M m... 25733882
HCC78 IC50 = 1.15 nM 8.94 Antiproliferative activity against human HCC78 cells harboring SLC34A2-ROS1 fusi... 25733882
Leukocyte tyrosine kinase receptor IC50 = 2.7 nM 8.57 Inhibition of GST-tagged recombinant LTK (450 to 864 residues) (unknown origin) ... 25733882
Tyrosine-protein kinase Fer IC50 = 3.3 nM 8.48 Inhibition of His-tagged recombinant FER (541 to 822 residues) (unknown origin) ... 25733882
NIH3T3 EC50 = 5.8 nM 8.24 Antitumor activity against mouse NIH3T3 cells harboring FIG-ROS1 short isoform f... 25733882
Tyrosine-protein kinase Fes/Fps IC50 = 6.0 nM 8.22 Inhibition of His-tagged recombinant full length FES (unknown origin) expressed ... 25733882
NIH3T3 EC50 = 9.0 nM 8.05 Antitumor activity against mouse NIH3T3 cells harboring FIG-ROS1 short isoform f... 25733882
Proto-oncogene tyrosine-protein kinase ROS Ki = 12.0 nM 7.92 Binding affinity to recombinant human ROS1 G2032R mutant assessed as inhibition ... 25733882
Protein-tyrosine kinase 2-beta IC50 = 14.0 nM 7.85 Inhibition of GST-tagged recombinant full length PTK2B (unknown origin) expresse... 25733882
Focal adhesion kinase 1 IC50 = 17.0 nM 7.77 Inhibition of GST-tagged recombinant full length PTK2 (unknown origin) expressed... 25733882

Literature References

PubMed DOI Target Context # Activities
25733882 10.1073/pnas.1420785112 Unchecked 51
25733882 10.1073/pnas.1420785112 NIH3T3 15
25733882 10.1073/pnas.1420785112 SLC34A2-ROS1 15
25733882 10.1073/pnas.1420785112 H-2 class II histocompatibility antigen gamma chain/Proto-oncogene tyrosine-protein kinase ROS 13
25733882 10.1073/pnas.1420785112 BaF3 11
25733882 10.1073/pnas.1420785112 HCC78 7
25733882 10.1073/pnas.1420785112 Proto-oncogene tyrosine-protein kinase ROS 6
25733882 10.1073/pnas.1420785112 Mus musculus 4
25733882 10.1073/pnas.1420785112 ALK tyrosine kinase receptor 2
25733882 10.1073/pnas.1420785112 Epidermal growth factor receptor 2
25733882 10.1073/pnas.1420785112 NT-3 growth factor receptor 1
25733882 10.1073/pnas.1420785112 Tyrosine-protein kinase FRK 1
25733882 10.1073/pnas.1420785112 High affinity nerve growth factor receptor 1
25733882 10.1073/pnas.1420785112 Tyrosine-protein kinase JAK2 1
25733882 10.1073/pnas.1420785112 BDNF/NT-3 growth factors receptor 1
25733882 10.1073/pnas.1420785112 Focal adhesion kinase 1 1
25733882 10.1073/pnas.1420785112 Activated CDC42 kinase 1 1
25733882 10.1073/pnas.1420785112 Protein-tyrosine kinase 2-beta 1
25733882 10.1073/pnas.1420785112 Tyrosine-protein kinase Fes/Fps 1
25733882 10.1073/pnas.1420785112 Tyrosine-protein kinase Fer 1

Data from ChEMBL 36 via Core Engine