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Compound Detail

CHEMBL70611

AZALANSTAT
🧪 Phase II
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🧪 Phase II
Nc1ccc(SC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL70611
Name AZALANSTAT
Phase Phase II
Structure Type MOL
InChI Key VYNIUBZKEWJOJP-UNMCSNQZSA-N

Known Names

Azalanstat
8
Targets
22
Activities
2
Assay Types
0
PK Parameters
20
Publications
1
Known Names

Molecular Properties

430.0
MW (Da)
4.66
ALogP
6
HBA
1
HBD
62.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -stat
USAN Year 1995

Extended Properties

Molecular Formula C22H24ClN3O2S
MW 429.97
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.60

Activity Summary

IC50 14 meas. best 10.05
Ki 8 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
 IC50 10.05 10.05 0.1 1
Unchecked
CHEMBL612545
 Ki 9.1 8.85 0.8 3
Aromatase
CHEMBL1978
 Ki 8.12 8.12 7.6 1
Cytochrome P450 3A4
CHEMBL340
 Ki 7.55 7.55 28.0 1
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 Ki 7.46 7.46 35.0 1
Steroid 17-alpha-hydroxylase/17,20 lyase
CHEMBL3522
 Ki 6.35 6.07 447.0 2
Heme oxygenase 1
CHEMBL5035
 IC50 5.28 5.2514 5300.0 7
Heme oxygenase 2
CHEMBL3348
 IC50 4.61 4.59 24400.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 0.09 nM 10.05 Inhibition of cellular cholesterol biosynthesis using human fibroblasts in tissu... 8340925
Unchecked Ki = 0.79 nM 9.1 Inhibition of lanosterol 14-alpha-demethylation in hepatic microsomes from human 8340925
Unchecked Ki = 1.4 nM 8.85 Inhibition of lanosterol 14-alpha-demethylation in hepatic microsomes from hamst... 8340925
Unchecked Ki = 2.5 nM 8.6 Inhibition of lanosterol 14-alpha-demethylation in hepatic microsomes from rat 8340925
Aromatase Ki = 7.6 nM 8.12 Binding affinity for Cytochrome P450 19A1 8340925
Cytochrome P450 3A4 Ki = 28.0 nM 7.55 Binding affinity for progesterone 6-beta-hydroxylase of hepatic microsomes 8340925
Cytochrome P450 11B1, mitochondrial Ki = 35.0 nM 7.46 Binding affinity for corticoid 11-beta-hydroxylase 8340925
Steroid 17-alpha-hydroxylase/17,20 lyase Ki = 447.0 nM 6.35 Binding affinity for progesterone 17-alpha,20-lyase 8340925
Steroid 17-alpha-hydroxylase/17,20 lyase Ki = 1625.0 nM 5.79 Binding affinity for cholesterol 17-alpha-hydroxylase 8340925
Heme oxygenase 1 IC50 = 5300.0 nM 5.28 Inhibition of Sprague-Dawley rat spleen microsome HO1 17339115
Heme oxygenase 1 IC50 = 5300.0 nM 5.28 Inhibition of Sprague-Dawley rat spleen microsome HO-1 assessed as bilirubin for... 34472337
Heme oxygenase 1 IC50 = 5300.0 nM 5.28 Inhibition of HO-1 in Sprague-Dawley albino rat spleen microsomes assessed as re... 29454190
Heme oxygenase 1 IC50 = 5500.0 nM 5.26 Inhibition of Sprague-Dawley rat spleen microsomal HO-1 assessed as bilirubin fo... 23867390
Heme oxygenase 1 IC50 = 6000.0 nM 5.22 Inhibition of heme oxygenase 1 in Sprague-Dawley rat spleen microsomal fraction ... 30261468
Heme oxygenase 1 IC50 = 6000.0 nM 5.22 Inhibition of Sprague-Dawley rat spleen HO1 16821802
Heme oxygenase 1 IC50 = 6000.0 nM 5.22 In vitro inhibitory concentration against heme oxygenase 1 from rat spleen 15713406
Heme oxygenase 2 IC50 = 24400.0 nM 4.61 Inhibition of HO-2 in Sprague-Dawley albino rat brain microsomes assessed as red... 29454190
Heme oxygenase 2 IC50 = 24400.0 nM 4.61 Inhibition of Sprague-Dawley rat brain microsome HO-2 assessed as bilirubin form... 34472337
Heme oxygenase 2 IC50 = 24500.0 nM 4.61 Inhibition of Sprague-Dawley rat brain HO-2 assessed as bilirubin formation afte... 23867390
Heme oxygenase 2 IC50 = 24500.0 nM 4.61 Inhibition of Sprague-Dawley rat brain microsome HO2 17339115

Literature References

PubMed DOI Target Context # Activities
8340925 10.1021/jm00067a022 Cricetinae gen. sp. 14
8340925 10.1021/jm00067a022 Unchecked 3
8340925 10.1021/jm00067a022 Steroid 17-alpha-hydroxylase/17,20 lyase 2
34472337 10.1021/acs.jmedchem.1c00633 Unchecked 1
29454190 10.1016/j.ejmech.2018.02.007 Heme oxygenase 2 1
29454190 10.1016/j.ejmech.2018.02.007 Heme oxygenase 1 1
23867390 10.1016/j.bmc.2013.06.040 Heme oxygenase 1 1
23867390 10.1016/j.bmc.2013.06.040 Heme oxygenase 2 1
17339115 10.1016/j.bmc.2007.02.034 Unchecked 1
17339115 10.1016/j.bmc.2007.02.034 Heme oxygenase 2 1
17339115 10.1016/j.bmc.2007.02.034 Heme oxygenase 1 1
16821802 10.1021/jm0511435 Heme oxygenase 1 1
16821802 10.1021/jm0511435 Heme oxygenase 2 1
16821802 10.1021/jm0511435 Unchecked 1
15713406 10.1016/j.bmcl.2004.12.075 Unchecked 1
15713406 10.1016/j.bmcl.2004.12.075 Heme oxygenase 2 1
15713406 10.1016/j.bmcl.2004.12.075 Heme oxygenase 1 1
8340925 10.1021/jm00067a022 Homo sapiens 1
8340925 10.1021/jm00067a022 Cytochrome P450 3A4 1
8340925 10.1021/jm00067a022 Cytochrome P450 11B1, mitochondrial 1

Data from ChEMBL 36 via Core Engine