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Compound Detail

CHEMBL4202767

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CCOc1c(Cl)cc(C(=O)Nc2ccc(C(=O)O)c(C)c2)cc1OC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4202767
Phase Preclinical
Structure Type MOL
InChI Key ZWBXDTPGJLLDCM-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
25
PK Parameters
20
Publications
0
Known Names

Molecular Properties

391.9
MW (Da)
4.78
ALogP
4
HBA
2
HBD
84.9
PSA (Ų)
0.71
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22ClNO5
MW 391.85
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.38

Pharmacokinetic Data

Parameter Value Units Species
AUC 1179.42 ng.hr.mL-1 Rattus norvegicus
CL 7.0 mL.min-1.kg-1 Rattus norvegicus
CL 0.07833 mL.min-1.kg-1 Mus musculus
CL 0.03833 mL.min-1.kg-1 Canis lupus familiaris
Cmax 5121.86 nM Mus musculus
Cmax 5231.59 nM Canis lupus familiaris
F 40.0 % Rattus norvegicus
F 84.0 % Mus musculus
F 83.0 % Canis lupus familiaris
Fu 0.93 - Homo sapiens
Fu 0.91 - Mus musculus
T1/2 7.5 hr Homo sapiens
T1/2 7.5 hr Macaca fascicularis
T1/2 7.5 hr Canis lupus familiaris
T1/2 7.5 hr Rattus norvegicus
T1/2 5.0 hr Mus musculus
T1/2 7.5 hr Homo sapiens
T1/2 7.5 hr Macaca fascicularis
T1/2 7.5 hr Canis lupus familiaris
T1/2 5.95 hr Rattus norvegicus
T1/2 3.733 hr Mus musculus
T1/2 1.9 hr Mus musculus
T1/2 9.2 hr Canis lupus familiaris
Tmax 0.5 hr Canis lupus familiaris
Tmax 0.25 hr Mus musculus

Literature References

PubMed DOI Target Context # Activities
29288071 10.1016/j.bmc.2017.12.015 Unchecked 18
29288071 10.1016/j.bmc.2017.12.015 ADMET 14
29288071 10.1016/j.bmc.2017.12.015 Hepatocyte 10
29288071 10.1016/j.bmc.2017.12.015 Mus musculus 6
29288071 10.1016/j.bmc.2017.12.015 Salmonella typhimurium 6
29288071 10.1016/j.bmc.2017.12.015 Canis familiaris 6
29288071 10.1016/j.bmc.2017.12.015 Rattus norvegicus 3
29288071 10.1016/j.bmc.2017.12.015 Retinoic acid receptor alpha 3
29288071 10.1016/j.bmc.2017.12.015 Beta-2 adrenergic receptor 2
29288071 10.1016/j.bmc.2017.12.015 CHO-K1 2
29288071 10.1016/j.bmc.2017.12.015 No relevant target 2
29288071 10.1016/j.bmc.2017.12.015 Acetylcholinesterase 1
29288071 10.1016/j.bmc.2017.12.015 Tyrosine-protein phosphatase non-receptor type 1 1
29288071 10.1016/j.bmc.2017.12.015 M-phase inducer phosphatase 1 1
29288071 10.1016/j.bmc.2017.12.015 Proto-oncogene tyrosine-protein kinase Src 1
29288071 10.1016/j.bmc.2017.12.015 Amine oxidase [flavin-containing] B 1
29288071 10.1016/j.bmc.2017.12.015 Centromere-associated protein E 1
29288071 10.1016/j.bmc.2017.12.015 Histone deacetylase 3 1
29288071 10.1016/j.bmc.2017.12.015 Histone deacetylase 4 1
29288071 10.1016/j.bmc.2017.12.015 COS-7 1

Data from ChEMBL 36 via Core Engine