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Compound Detail

CHEMBL4470529

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COc1cc(N2CCN(CCN(C)C)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4470529
Phase Preclinical
Structure Type MOL
InChI Key SSPYHBZSDDTSFN-UHFFFAOYSA-N
11
Targets
14
Activities
1
Assay Types
13
PK Parameters
17
Publications
0
Known Names

Molecular Properties

588.1
MW (Da)
4.61
ALogP
9
HBA
2
HBD
120.0
PSA (Ų)
0.33
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H34ClN7O4S
MW 588.13
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -1.82

Activity Summary

IC50 14 meas. best 9.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
 IC50 9.37 9.37 0.4 1
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 9.14 8.7433 0.7 3
KARPAS-299
CHEMBL2366156
 IC50 7.85 7.85 14.0 1
HCC78
CHEMBL4296421
 IC50 7.54 7.54 29.0 1
BaF3
CHEMBL614524
 IC50 7.47 6.485 34.0 2
NCI-H2228
CHEMBL1075536
 IC50 7.43 7.43 37.0 1
A549
CHEMBL392
 IC50 7.14 7.14 73.0 1
Insulin-like growth factor 1 receptor
CHEMBL1957
 IC50 6.96 6.96 109.0 1
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 6.67 6.67 213.0 1
Cyclin-dependent kinase 4
CHEMBL331
 IC50 6.38 6.38 417.0 1
Fibroblast growth factor receptor
CHEMBL2095217
 IC50 6.24 6.24 573.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3417.3 ng.hr.mL-1 Rattus norvegicus
AUC 4513.5 ng.hr.mL-1 Rattus norvegicus
AUC 1694.1 ng.hr.mL-1 Rattus norvegicus
AUC 1965.3 ng.hr.mL-1 Rattus norvegicus
CL 36.7 mL.min-1.kg-1 Rattus norvegicus
Cmax 505.5 nM Rattus norvegicus
Cmax 428.65 nM Rattus norvegicus
F 23.0 % Rattus norvegicus
F 100.0 % Rattus norvegicus
T1/2 7.4 hr Rattus norvegicus
T1/2 6.9 hr Rattus norvegicus
Tmax 5.3 hr Rattus norvegicus
Vd 9.93 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase ROS IC50 = 0.43 nM 9.37 Inhibition of N-terminal GST-tagged human ROS1 cytoplasmic domain (1883 to 2347 ... 30927566
ALK tyrosine kinase receptor IC50 = 0.73 nM 9.14 Inhibition of N-terminal GST-tagged human ALK L1196M mutant cytoplasmic domain (... 30927566
ALK tyrosine kinase receptor IC50 = 1.2 nM 8.92 Inhibition of N-terminal GST-tagged human ALK cytoplasmic domain (1058 to 1620 r... 30927566
ALK tyrosine kinase receptor IC50 = 6.7 nM 8.17 Inhibition of N-terminal GST-tagged human ALK G1202R mutant cytoplasmic domain (... 30927566
KARPAS-299 IC50 = 14.0 nM 7.85 Cytotoxicity against human KARPAS299 cells incubated for 72 hrs by MTT assay 30927566
HCC78 IC50 = 29.0 nM 7.54 Cytotoxicity against human HCC78 cells incubated for 72 hrs by MTT assay 30927566
BaF3 IC50 = 34.0 nM 7.47 Cytotoxicity against mouse BA/F3 cells harboring ALK G1202R mutation incubated f... 30927566
NCI-H2228 IC50 = 37.0 nM 7.43 Cytotoxicity against human NCI-H2228 cells incubated for 72 hrs by MTT assay 30927566
A549 IC50 = 73.0 nM 7.14 Cytotoxicity against human A549 cells harboring ALK G1202R mutation incubated fo... 30927566
Insulin-like growth factor 1 receptor IC50 = 109.0 nM 6.96 Inhibition of N-terminal GST-tagged human IGF1R cytoplasmic domain (959 to 1367 ... 30927566
Hepatocyte growth factor receptor IC50 = 213.0 nM 6.67 Inhibition of N-terminal GST-tagged human c-MET cytoplasmic domain (956 to 1390 ... 30927566
Cyclin-dependent kinase 4 IC50 = 417.0 nM 6.38 Inhibition of N-terminal GST-tagged full length human CDK4 (1 to 303 residues) e... 30927566
Fibroblast growth factor receptor IC50 = 573.0 nM 6.24 Inhibition of FGFR (unknown origin) incubated for 1 hr by mobility shift assay 30927566
BaF3 IC50 = 3130.0 nM 5.5 Cytotoxicity against mouse BA/F3 cells incubated for 72 hrs by MTT assay 30927566

Literature References

PubMed DOI Target Context # Activities
30927566 10.1016/j.ejmech.2019.03.038 ADMET 13
30927566 10.1016/j.ejmech.2019.03.038 ALK tyrosine kinase receptor 6
30927566 10.1016/j.ejmech.2019.03.038 Unchecked 5
30927566 10.1016/j.ejmech.2019.03.038 Proto-oncogene tyrosine-protein kinase ROS 3
30927566 10.1016/j.ejmech.2019.03.038 BaF3 2
30927566 10.1016/j.ejmech.2019.03.038 A549 2
30927566 10.1016/j.ejmech.2019.03.038 Hepatocyte growth factor receptor 1
30927566 10.1016/j.ejmech.2019.03.038 Tyrosine-protein kinase BTK 1
30927566 10.1016/j.ejmech.2019.03.038 Insulin-like growth factor 1 receptor 1
30927566 10.1016/j.ejmech.2019.03.038 Proto-oncogene tyrosine-protein kinase receptor Ret 1
30927566 10.1016/j.ejmech.2019.03.038 Tyrosine-protein kinase JAK2 1
30927566 10.1016/j.ejmech.2019.03.038 Fibroblast growth factor receptor 1
30927566 10.1016/j.ejmech.2019.03.038 Cyclin-dependent kinase 4 1
30927566 10.1016/j.ejmech.2019.03.038 KARPAS-299 1
30927566 10.1016/j.ejmech.2019.03.038 Epidermal growth factor receptor 1
30927566 10.1016/j.ejmech.2019.03.038 HCC78 1
30927566 10.1016/j.ejmech.2019.03.038 NCI-H2228 1

Data from ChEMBL 36 via Core Engine