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Compound Detail

CHEMBL5413224

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CCCCNc1nc(N)nc2cnn(Cc3ccc(CNC4CCC4)cc3OC)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5413224
Phase Preclinical
Structure Type MOL
InChI Key YHLMNHFXQQXBQC-UHFFFAOYSA-N
6
Targets
13
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
3.32
ALogP
8
HBA
3
HBD
102.9
PSA (Ų)
0.44
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H31N7O
MW 409.54
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.08

Activity Summary

IC50 9 meas. best 5.95
EC50 4 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toll-like receptor 7
CHEMBL5936
 EC50 7.24 7.24 58.0 2
Toll-like receptor 7
CHEMBL6085
 EC50 6.92 6.92 121.0 2
Cytochrome P450 2D6
CHEMBL289
 IC50 5.95 5.95 1120.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.18 5.075 6650.0 4
T-cell
CHEMBL614309
 IC50 4.82 4.81 15000.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.73 4.675 18800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toll-like receptor 7 EC50 = 58.0 nM 7.24 Agonist activity at human TLR7 by reporter assay 38352830
Toll-like receptor 7 EC50 = 58.0 nM 7.24 Agonist activity at human TLR7 in HEK-Blue hTLR7 cells harboring SEAP reporter t... 38352849
Toll-like receptor 7 EC50 = 121.0 nM 6.92 Agonist activity at mouse TLR7 38352830
Toll-like receptor 7 EC50 = 121.0 nM 6.92 Agonist activity at mouse TLR7 38352849
Cytochrome P450 2D6 IC50 = 1120.0 nM 5.95 Inhibition of CYP2D6 (unknown origin) 38352849
Cytochrome P450 3A4 IC50 = 6650.0 nM 5.18 Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-(trifluoromethyl)-coum... 38352830
Cytochrome P450 3A4 IC50 = 6650.0 nM 5.18 Inhibition of CYP3A4 (unknown origin) using BFC as substrate preincubated with c... 38352849
Cytochrome P450 3A4 IC50 = 8140.0 nM 5.09 Inhibition of CYP3A4 (unknown origin) using BFC as substrate 38352849
Cytochrome P450 3A4 IC50 = 14200.0 nM 4.85 Inhibition of CYP3A4 (unknown origin) using BFC as substrate preincubated with c... 38352849
T-cell IC50 = 15000.0 nM 4.82 Cytotoxicity against PHA-activated T-cells (unknown origin) assessed as inhibiti... 38352849
T-cell IC50 = 16000.0 nM 4.8 Cytotoxicity against PHA-activated T cells (unknown origin) assessed as inhibiti... 38352830
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 18800.0 nM 4.73 Inhibition of hERG by patch clamp assay 38352830
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 24000.0 nM 4.62 Inhibition of hERG 38352849

Literature References

PubMed DOI Target Context # Activities
38352849 10.1021/acsmedchemlett.3c00456 Cytochrome P450 3A4 3
38352830 10.1021/acsmedchemlett.3c00455 ADMET 2
38352830 10.1021/acsmedchemlett.3c00455 Toll-like receptor 7 2
38352849 10.1021/acsmedchemlett.3c00456 Toll-like receptor 7 2
38352849 10.1021/acsmedchemlett.3c00456 ADMET 2
38352830 10.1021/acsmedchemlett.3c00455 Voltage-gated inwardly rectifying potassium channel KCNH2 1
38352830 10.1021/acsmedchemlett.3c00455 T-cell 1
38352830 10.1021/acsmedchemlett.3c00455 Toll-like receptor 8 1
38352830 10.1021/acsmedchemlett.3c00455 Cytochrome P450 3A4 1
38352849 10.1021/acsmedchemlett.3c00456 Voltage-gated inwardly rectifying potassium channel KCNH2 1
38352849 10.1021/acsmedchemlett.3c00456 T-cell 1
38352849 10.1021/acsmedchemlett.3c00456 Cytochrome P450 1A2 1
38352849 10.1021/acsmedchemlett.3c00456 Cytochrome P450 2C19 1
38352849 10.1021/acsmedchemlett.3c00456 Cytochrome P450 2C9 1
38352849 10.1021/acsmedchemlett.3c00456 Cytochrome P450 2D6 1
38352849 10.1021/acsmedchemlett.3c00456 Cytochrome P450 2C8 1

Data from ChEMBL 36 via Core Engine