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Compound Detail

CHEMBL6043776

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CCC[C@H]1CNCCN1c1ccc2[nH]c(-c3cn4ncnc4c(C)c3C)c(C(C)C)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6043776
Phase Preclinical
Structure Type MOL
InChI Key KLENRCSSVJSDRX-SFHVURJKSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

431.6
MW (Da)
4.59
ALogP
6
HBA
2
HBD
74.1
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H33N7
MW 431.59
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.66

Activity Summary

IC50 9 meas. best 9.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toll-like receptor 8
CHEMBL5805
 IC50 9.42 9.42 0.4 3
Toll-like receptor 7
CHEMBL5936
 IC50 9.2 9.2 0.6 3
Toll-like receptor 9
CHEMBL5804
 IC50 5.55 5.55 2821.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toll-like receptor 8 IC50 = 0.38 nM 9.42 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 8 IC50 = 0.38 nM 9.42 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 8 IC50 = 0.38 nM 9.42 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue™-cells (Invivogen) overexpressing ... -
Toll-like receptor 7 IC50 = 0.63 nM 9.2 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 7 IC50 = 0.63 nM 9.2 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 7 IC50 = 0.63 nM 9.2 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue™-cells (Invivogen) overexpressing ... -
Toll-like receptor 9 IC50 = 2821.0 nM 5.55 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 9 IC50 = 2821.0 nM 5.55 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 9 IC50 = 2821.0 nM 5.55 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue™-cells (Invivogen) overexpressing ... -

Data from ChEMBL 36 via Core Engine