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Compound Detail

CHEMBL3527048

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Cc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC[C@H](N6CCCCC6)C5)c34)cnn2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3527048
Phase Preclinical
Structure Type MOL
InChI Key WDWIMDKOXZZYHH-FQEVSTJZSA-N
9
Targets
17
Activities
2
Assay Types
1
PK Parameters
16
Publications
0
Known Names

Molecular Properties

456.6
MW (Da)
3.80
ALogP
8
HBA
0
HBD
67.9
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32N8
MW 456.60
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.41

Activity Summary

IC50 13 meas. best 6.8
Ki 4 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 3A4
CHEMBL340
 Ki 6.92 6.845 120.0 2
Cytochrome P450 3A
CHEMBL2364675
 IC50 6.8 6.3767 160.0 3
Cytochrome P450 3A4
CHEMBL340
 IC50 6.52 6.34 300.0 2
Cytochrome P450 3A5
CHEMBL3019
 Ki 5.92 5.81 1200.0 2
Cytochrome P450 3A5
CHEMBL3019
 IC50 4.77 4.46 17000.0 2
Cytochrome P450 3A7
CHEMBL3341582
 IC50 4.48 4.48 33000.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.37 4.37 43000.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.15 4.15 71000.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.11 4.11 77000.0 1
Cytochrome P450 2C8
CHEMBL3721
 IC50 4.11 4.11 78000.0 1
Cytochrome P450 2B6
CHEMBL4729
 IC50 4.06 4.06 88000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.56 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 3A4 Ki = 120.0 nM 6.92 Inhibition of midazolam 1'-hydroxylase activity of human recombinant CYP3A4 harb... 22645092
Cytochrome P450 3A IC50 = 160.0 nM 6.8 Reversible inhibition of human CYP3A felodipine oxidase activity 22645092
Cytochrome P450 3A4 Ki = 170.0 nM 6.77 Inhibition of testosterone 6beta-hydroxylase activity of human recombinant CYP3A... 22645092
Cytochrome P450 3A4 IC50 = 300.0 nM 6.52 Reversible inhibition of midazolam 1'-hydroxylase activity of human recombinant ... 22645092
Cytochrome P450 3A IC50 = 330.0 nM 6.48 Reversible inhibition of human CYP3A midazolam 1'-hydroxylase activity 22645092
Cytochrome P450 3A4 IC50 = 690.0 nM 6.16 Reversible inhibition of testosterone 6beta-hydroxylase activity of human recomb... 22645092
Cytochrome P450 3A5 Ki = 1200.0 nM 5.92 Inhibition of testosterone 6beta-hydroxylase activity of human recombinant CYP3A... 22645092
Cytochrome P450 3A IC50 = 1400.0 nM 5.85 Reversible inhibition of human CYP3A testosterone 6beta-hydroxylase activity 22645092
Cytochrome P450 3A5 Ki = 2000.0 nM 5.7 Inhibition of midazolam 1'-hydroxylase activity of human recombinant CYP3A5 harb... 22645092
Cytochrome P450 3A5 IC50 = 17000.0 nM 4.77 Reversible inhibition of midazolam 1'-hydroxylase activity of human recombinant ... 22645092
Cytochrome P450 3A7 IC50 = 33000.0 nM 4.48 Reversible inhibition of midazolam 1'-hydroxylase activity of human recombinant ... 22645092
Cytochrome P450 1A2 IC50 = 43000.0 nM 4.37 Reversible inhibition of human CYP1A2 phenacetin O-deethylase activity 22645092
Cytochrome P450 3A5 IC50 = 71000.0 nM 4.15 Reversible inhibition of testosterone 6beta-hydroxylase activity of human recomb... 22645092
Cytochrome P450 2D6 IC50 = 71000.0 nM 4.15 Reversible inhibition of human CYP2D6 dextromethorphan O-demethylase activity 22645092
Cytochrome P450 2C8 IC50 = 78000.0 nM 4.11 Reversible inhibition of human CYP2C8 paclitaxel 6alpha-hydroxylase activity 22645092
Cytochrome P450 2C19 IC50 = 77000.0 nM 4.11 Reversible inhibition of human CYP2C19 S-mephenytoin 4'-hydroxylase activity 22645092
Cytochrome P450 2B6 IC50 = 88000.0 nM 4.06 Reversible inhibition of human CYP2B6 bupropion hydroxylase activity 22645092

Literature References

PubMed DOI Target Context # Activities
22645092 10.1124/dmd.112.045302 Cytochrome P450 3A4 15
22645092 10.1124/dmd.112.045302 Cytochrome P450 3A5 14
22645092 10.1124/dmd.112.045302 ADMET 7
22645092 10.1124/dmd.112.045302 Cytochrome P450 3A 5
22645092 10.1124/dmd.112.045302 Cytochrome P450 1A2 2
22645092 10.1124/dmd.112.045302 Cytochrome P450 2B6 2
22645092 10.1124/dmd.112.045302 Cytochrome P450 2C8 2
22645092 10.1124/dmd.112.045302 Cytochrome P450 2C9 2
22645092 10.1124/dmd.112.045302 Cytochrome P450 2C19 2
22645092 10.1124/dmd.112.045302 Cytochrome P450 2D6 2
22645092 10.1124/dmd.112.045302 Cytochrome P450 3A7 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
22645092 10.1124/dmd.112.045302 Liver microsome 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine