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Compound Detail

CHEMBL4541964

ZATOLMILAST
🧪 Phase III
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🧪 Phase III
O=C(O)Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4541964
Name ZATOLMILAST
Phase Phase III
Structure Type MOL
InChI Key LTSUMTMGJHPGFX-UHFFFAOYSA-N

Known Names

BPN-14770 Bpn14770 Zatolmilast
5
Targets
15
Activities
1
Assay Types
6
PK Parameters
20
Publications
3
Known Names
3
Indications
1
Mechanisms

Molecular Properties

405.8
MW (Da)
5.64
ALogP
2
HBA
1
HBD
50.2
PSA (Ų)
0.60
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -ast
USAN Year 2021

Extended Properties

Molecular Formula C21H15ClF3NO2
MW 405.80
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.78

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Phosphodiesterase 4D inhibitor INHIBITOR 3',5'-cyclic-AMP phosphodiesterase 4D ✓ ✓

Indications

Fragile X Syndrome Alzheimer Disease Neurocognitive Disorders

Activity Summary

IC50 15 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.54 7.1014 2.9 7
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 8.13 7.87 7.4 5
3',5'-cyclic-AMP phosphodiesterase 4B
CHEMBL275
 IC50 5.7 5.7 2013.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.82 4.82 15000.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.37 4.37 43000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 377.03 nM Mus musculus
Cmax 28265.16 nM Mus musculus
F 82.0 % Mus musculus
F 80.0 % Rattus norvegicus
F 80.0 % Canis lupus familiaris
T1/2 10.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2.9 nM 8.54 Inhibition of humanized C57bl/6 mouse PDE4D7 UCR1 S129D/UCR2 Y271F mutant using ... 31013090
Unchecked IC50 = 7.4 nM 8.13 Inhibition of recombinant human His6-tagged PDE4D3 UCR1 S54D mutant expressed in... 31013090
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 7.4 nM 8.13 Inhibition of human PDE4D3 34042442
Unchecked IC50 = 7.8 nM 8.11 Inhibition of recombinant human His6-tagged PDE4D7 UCR1 S129D mutant expressed i... 31013090
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 7.8 nM 8.11 Inhibition of human PDE7D4 35144038
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 7.8 nM 8.11 Inhibition of human PDE4D7 34042442
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 8.0 nM 8.1 Inhibition of PDE4D (unknown origin) 36809706
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 127.0 nM 6.9 Inhibition of recombinant human His6-tagged PDE4D2 expressed in baculovirus infe... 31013090
Unchecked IC50 = 133.0 nM 6.88 Inhibition of humanized C57bl/6 mouse PDE4D7 UCR1 S129D mutant using cAMP as sub... 31013090
Unchecked IC50 = 133.0 nM 6.88 Inhibition of mouse PDE7D4 35144038
Unchecked IC50 = 1018.0 nM 5.99 Inhibition of recombinant human wild-type His6-tagged PDE4D7 UCR1 domain (S129 r... 31013090
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 2013.0 nM 5.7 Inhibition of recombinant human His6-tagged PDE4B1 UCR1 S133D mutant expressed i... 31013090
Unchecked IC50 = 6561.0 nM 5.18 Inhibition of recombinant human His6-tagged PDE4D UCR2 deletion mutant catalytic... 31013090
Cytochrome P450 3A4 IC50 = 15000.0 nM 4.82 Inhibition of CYP3A4 (unknown origin) by fluorescence-based assay 31013090
Cytochrome P450 2C19 IC50 = 43000.0 nM 4.37 Inhibition of CYPC19 (unknown origin) by fluorescence-based assay 31013090

Literature References

PubMed DOI Target Context # Activities
31013090 10.1021/acs.jmedchem.9b00193 ADMET 31
31013090 10.1021/acs.jmedchem.9b00193 Unchecked 15
31013090 10.1021/acs.jmedchem.9b00193 3',5'-cyclic-AMP phosphodiesterase 4B 5
31013090 10.1021/acs.jmedchem.9b00193 3',5'-cyclic-AMP phosphodiesterase 4D 4
31013090 10.1021/acs.jmedchem.9b00193 cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A 2
31013090 10.1021/acs.jmedchem.9b00193 3',5'-cyclic-AMP phosphodiesterase 4A 2
34042442 10.1021/acs.jmedchem.1c00115 3',5'-cyclic-AMP phosphodiesterase 4D 2
31013090 10.1021/acs.jmedchem.9b00193 Mus musculus 2
31013090 10.1021/acs.jmedchem.9b00193 Cytochrome P450 2C9 1
31013090 10.1021/acs.jmedchem.9b00193 Cytochrome P450 2D6 1
31013090 10.1021/acs.jmedchem.9b00193 No relevant target 1
31013090 10.1021/acs.jmedchem.9b00193 Voltage-gated inwardly rectifying potassium channel KCNH2 1
31013090 10.1021/acs.jmedchem.9b00193 Mustela putorius furo 1
31013090 10.1021/acs.jmedchem.9b00193 Cynomolgus monkey 1
31013090 10.1021/acs.jmedchem.9b00193 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A 1
31013090 10.1021/acs.jmedchem.9b00193 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B 1
31013090 10.1021/acs.jmedchem.9b00193 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C 1
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
31013090 10.1021/acs.jmedchem.9b00193 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A 1
31013090 10.1021/acs.jmedchem.9b00193 Cytochrome P450 2C19 1

Data from ChEMBL 36 via Core Engine