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Compound Detail

CHEMBL4211193

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CC1(C)CC(=O)c2c(noc2Cc2ccc(C(N)=O)cc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4211193
Phase Preclinical
Structure Type MOL
InChI Key JENZTMFFLGCIMQ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
3
PK Parameters
8
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
2.52
ALogP
4
HBA
1
HBD
86.2
PSA (Ų)
0.94
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 C17H18N2O3
MW 298.34
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.42

Activity Summary

IC50 2 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.0 5.9 100.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 62.0 % Rattus norvegicus
CL 57.0 % Macaca fascicularis
F 8.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 100.0 nM 7.0 Inhibition of cynomolgus monkey adrenal mitochondrial CYP11B2 using corticostero... 29254646
Unchecked IC50 = 15848.93 nM 4.8 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 5
29254646 10.1016/j.bmcl.2017.12.015 Unchecked 3
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 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
29254646 10.1016/j.bmcl.2017.12.015 Cynomolgus monkey 1

Data from ChEMBL 36 via Core Engine