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Compound Detail

CHEMBL2087742

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Cc1c(F)cc(C(=O)NC2CC2)cc1-c1c(F)cn2c(C(C)(C)C)nnc2c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2087742
Phase Preclinical
Structure Type MOL
InChI Key ZVBTZTQYHOXIBC-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
12
PK Parameters
18
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
4.31
ALogP
4
HBA
1
HBD
59.3
PSA (Ų)
0.71
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 C21H21F3N4O
MW 402.42
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.27

Activity Summary

IC50 3 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 13
CHEMBL2939
 IC50 8.21 8.21 6.2 1
Blood
CHEMBL613416
 IC50 6.94 6.94 116.0 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 5.7 5.7 2000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 8012.0 ng.hr.mL-1 Rattus norvegicus
AUC 38561.0 ng.hr.mL-1 Rattus norvegicus
AUC 6438.0 ng.hr.mL-1 Canis lupus familiaris
AUC 5055.0 ng.hr.mL-1 Canis lupus familiaris
CL 2.3 mL.min-1.kg-1 Rattus norvegicus
CL 2.7 mL.min-1.kg-1 Canis lupus familiaris
Cmax 8625316.83 nM Rattus norvegicus
Cmax 459718.7 nM Canis lupus familiaris
F 50.0 % Rattus norvegicus
F 79.0 % Canis lupus familiaris
T1/2 3.3 hr Rattus norvegicus
T1/2 7.3 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 13 IC50 = 6.2 nM 8.21 Inhibition of p38alpha 22521646
Blood IC50 = 116.0 nM 6.94 Inhibition of LPS-induced TNFalpha production in human whole blood 22521646
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 2000.0 nM 5.7 Inhibition of RET 22521646

Literature References

PubMed DOI Target Context # Activities
22521646 10.1016/j.bmcl.2012.03.099 Rattus norvegicus 9
22521646 10.1016/j.bmcl.2012.03.099 Canis familiaris 7
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
22521646 10.1016/j.bmcl.2012.03.099 ADMET 2
22521646 10.1016/j.bmcl.2012.03.099 Caco-2 2
22521646 10.1016/j.bmcl.2012.03.099 CHO 2
22521646 10.1016/j.bmcl.2012.03.099 Plasma 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
22521646 10.1016/j.bmcl.2012.03.099 Cytochrome P450 3A4 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
22521646 10.1016/j.bmcl.2012.03.099 Proto-oncogene tyrosine-protein kinase receptor Ret 1
22521646 10.1016/j.bmcl.2012.03.099 Cytochrome P450 2D6 1
22521646 10.1016/j.bmcl.2012.03.099 Cytochrome P450 2C19 1
22521646 10.1016/j.bmcl.2012.03.099 Cytochrome P450 2C9 1
22521646 10.1016/j.bmcl.2012.03.099 Mitogen-activated protein kinase 13 1
22521646 10.1016/j.bmcl.2012.03.099 Cytochrome P450 1A2 1
22521646 10.1016/j.bmcl.2012.03.099 Blood 1

Data from ChEMBL 36 via Core Engine