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Compound Detail

CHEMBL6060887

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CCN1CCC(c2ccc3[nH]c(-c4cn5ncnc5c(C)c4C)c(C(C)C)c3c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6060887
Phase Preclinical
Structure Type MOL
InChI Key ZGRXOSNAZNKSII-UHFFFAOYSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

415.6
MW (Da)
5.82
ALogP
4
HBA
1
HBD
49.2
PSA (Ų)
0.46
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H33N5
MW 415.59
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.72

Activity Summary

IC50 12 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toll-like receptor 7
CHEMBL5936
 IC50 9.22 8.95 0.6 4
Toll-like receptor 8
CHEMBL5805
 IC50 9.0 8.465 1.0 4
Toll-like receptor 9
CHEMBL5804
 IC50 5.38 5.38 4192.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toll-like receptor 7 IC50 = 0.6 nM 9.22 TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... -
Toll-like receptor 7 IC50 = 0.6 nM 9.22 Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... -
Toll-like receptor 8 IC50 = 1.0 nM 9.0 TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... -
Toll-like receptor 8 IC50 = 1.0 nM 9.0 Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... -
Toll-like receptor 7 IC50 = 2.1 nM 8.68 TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... -
Toll-like receptor 7 IC50 = 2.1 nM 8.68 Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... -
Toll-like receptor 8 IC50 = 11.8 nM 7.93 TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... -
Toll-like receptor 8 IC50 = 11.8 nM 7.93 Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... -
Toll-like receptor 9 IC50 = 4213.0 nM 5.38 TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... -
Toll-like receptor 9 IC50 = 4192.0 nM 5.38 TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... -
Toll-like receptor 9 IC50 = 4213.0 nM 5.38 Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... -
Toll-like receptor 9 IC50 = 4192.0 nM 5.38 Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... -

Data from ChEMBL 36 via Core Engine