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Compound Detail

CHEMBL4214618

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CN(CCO)C(=O)c1ccc(Cc2onc3c2C(=O)CC(C)(C)C3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4214618
Phase Preclinical
Structure Type MOL
InChI Key AGFUOHPWGNSICN-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
6
PK Parameters
10
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
2.48
ALogP
5
HBA
1
HBD
83.6
PSA (Ų)
0.89
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N2O4
MW 356.42
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.68

Activity Summary

IC50 3 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.04 6.3467 92.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 24.0 % Rattus norvegicus
CL 32.0 % Macaca fascicularis
CL 9.7 % Canis lupus familiaris
F 14.0 % Rattus norvegicus
F 91.0 % Macaca fascicularis
F 91.0 % Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 92.0 nM 7.04 Inhibition of cynomolgus monkey adrenal mitochondrial CYP11B2 using corticostero... 29254646
Unchecked IC50 = 100.0 nM 7.0 Inhibition of cynomolgus monkey adrenal mitochondrial CYP11B2 using corticostero... 29254646
Unchecked IC50 = 10000.0 nM 5.0 Inhibition of cynomolgus monkey adrenal mitochondrial CYP11B1 using 11-deoxycort... 29254646

Literature References

PubMed DOI Target Context # Activities
29254646 10.1016/j.bmcl.2017.12.015 ADMET 11
29254646 10.1016/j.bmcl.2017.12.015 Cynomolgus monkey 7
29254646 10.1016/j.bmcl.2017.12.015 Unchecked 4
29254646 10.1016/j.bmcl.2017.12.015 Aromatase 2
29254646 10.1016/j.bmcl.2017.12.015 Rattus norvegicus 2
29254646 10.1016/j.bmcl.2017.12.015 Canis familiaris 2
29254646 10.1016/j.bmcl.2017.12.015 Steroid 17-alpha-hydroxylase/17,20 lyase 1
29254646 10.1016/j.bmcl.2017.12.015 Cytochrome P450 2C9 1
29254646 10.1016/j.bmcl.2017.12.015 Cytochrome P450 2D6 1
29254646 10.1016/j.bmcl.2017.12.015 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine