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Compound Detail

CHEMBL1835918

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Cc1ccc(N2CC(COc3ccc(-c4noc(C)n4)cc3)C2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1835918
Phase Preclinical
Structure Type MOL
InChI Key HCOIQQJHIUTQMB-UHFFFAOYSA-N
3
Targets
3
Activities
2
Assay Types
11
PK Parameters
15
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
2.66
ALogP
7
HBA
0
HBD
77.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19N5O2
MW 337.38
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -2.12

Activity Summary

IC50 2 meas. best 7.3
EC50 1 meas. best 4.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
rhinovirus A2
CHEMBL612678
 IC50 7.3 7.3 50.1 1
rhinovirus A16
CHEMBL613769
 IC50 7.1 7.1 79.4 1
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 4.5 4.5 31622.8 1

Pharmacokinetic Data

Parameter Value Units Species
CL 26.0 mL.min-1.g-1 Homo sapiens
CL 5.0 uL.min-1.(10^6cells)-1 Rattus norvegicus
CL 9.0 mL.min-1.kg-1 Rattus norvegicus
CL 6.0 uL.min-1.(10^6cells)-1 Rattus norvegicus
CL 26.33 mL.min-1.g-1 Homo sapiens
CL 26.41 uL.min-1.(10^6cells)-1 Homo sapiens
F 60.0 % Rattus norvegicus
Fu 0.06 - Homo sapiens
Fu 0.05 - Rattus norvegicus
T1/2 200.0 hr -
T1/2 2.2 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
rhinovirus A2 IC50 = 50.12 nM 7.3 Antiviral activity against Human rhinovirus 2 infected in human HeLa Ohio cells ... 21907579
rhinovirus A16 IC50 = 79.43 nM 7.1 Antiviral activity against Human rhinovirus 16 infected in human HeLa Ohio cells... 21907579
Nuclear receptor subfamily 1 group I member 2 EC50 = 31622.78 nM 4.5 Activation of human PXR expressed in african green monkey CV1 cells transfected ... 21907579

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301361 ADMET 5
21907579 10.1016/j.bmcl.2011.08.083 Rattus norvegicus 4
21907579 10.1016/j.bmcl.2011.08.083 No relevant target 3
21907579 10.1016/j.bmcl.2011.08.083 Plasma 2
21907579 10.1016/j.bmcl.2011.08.083 ADMET 2
21907579 10.1016/j.bmcl.2011.08.083 Cytochrome P450 1A2 2
21907579 10.1016/j.bmcl.2011.08.083 Cytochrome P450 2C9 2
21907579 10.1016/j.bmcl.2011.08.083 Cytochrome P450 2C19 2
21907579 10.1016/j.bmcl.2011.08.083 Cytochrome P450 2D6 2
21907579 10.1016/j.bmcl.2011.08.083 Cytochrome P450 3A4 2
21907579 10.1016/j.bmcl.2011.08.083 Nuclear receptor subfamily 1 group I member 2 2
- 10.6019/CHEMBL3301361 No relevant target 2
21907579 10.1016/j.bmcl.2011.08.083 rhinovirus A16 1
21907579 10.1016/j.bmcl.2011.08.083 rhinovirus A2 1
21907579 10.1016/j.bmcl.2011.08.083 Hepatocyte 1

Data from ChEMBL 36 via Core Engine