Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2062136

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
N#Cc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2062136
Phase Preclinical
Structure Type MOL
InChI Key VCYQENLVFRTJIC-UHFFFAOYSA-N
6
Targets
12
Activities
2
Assay Types
30
PK Parameters
20
Publications
0
Known Names

Molecular Properties

504.6
MW (Da)
5.22
ALogP
6
HBA
2
HBD
120.4
PSA (Ų)
0.47
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H28N2O5S
MW 504.61
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.76

Activity Summary

IC50 6 meas. best 8.82
Ki 6 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 protease
CHEMBL243
 Ki 9.1 9.1 0.8 3
Unchecked
CHEMBL612545
 Ki 9.1 9.1 0.8 2
Chikungunya virus
CHEMBL4296563
 IC50 8.82 8.82 1.5 1
Human rhinovirus A protease
CHEMBL2857
 Ki 8.49 8.49 3.2 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 5.82 5.82 1500.0 2
Human immunodeficiency virus
CHEMBL613758
 IC50 5.82 5.82 1500.0 1
Human immunodeficiency virus type 1 protease
CHEMBL243
 IC50 5.7 5.7 2000.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 71.0 - Rattus norvegicus
AUC 58.0 - Rattus norvegicus
AUC 224.0 - Canis lupus familiaris
AUC 358.0 - Canis lupus familiaris
CL 1.25 mL.min-1.kg-1 Rattus norvegicus
CL 0.7333 mL.min-1.kg-1 Canis lupus familiaris
CL 1.25 mL.min-1.kg-1 Rattus norvegicus
CL 0.7333 mL.min-1.kg-1 Canis lupus familiaris
Cmax 24200.0 nM Rattus norvegicus
Cmax 156000.0 nM Canis lupus familiaris
Cmax 24000.0 nM Rattus norvegicus
Cmax 156000.0 nM Canis lupus familiaris
F 41.9 % Eutheria
F 76.7 % Eutheria
F 42.0 % Rattus norvegicus
F 77.0 % Canis lupus familiaris
F 42.0 % Rattus norvegicus
F 77.0 % Canis lupus familiaris
F 42.0 % Rattus norvegicus
F 77.0 % Canis lupus familiaris
T1/2 3.0 hr Rattus norvegicus
T1/2 6.3 hr -
T1/2 3.0 hr Rattus norvegicus
T1/2 6.3 hr Canis lupus familiaris
T1/2 6.0 hr Rattus norvegicus
T1/2 6.0 hr Canis lupus familiaris
T1/2 6.0 hr Canis lupus familiaris
Tmax 1.0 hr Rattus norvegicus
Tmax 1.0 hr Canis lupus familiaris
Tmax 0.25 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 protease Ki = 0.8 nM 9.1 Inhibitory activity against HIV-1 protease 8544171
Human immunodeficiency virus type 1 protease Ki = 0.8 nM 9.1 Binding affinity against HIV-1 protease 9089336
Human immunodeficiency virus type 1 protease Ki = 0.8 nM 9.1 Inhibition of HIV-1 protease. -
Unchecked Ki = 0.8 nM 9.1 Inhibition of HIV protease 30496988
Unchecked Ki = 0.8 nM 9.1 Binding affinity to HIV protease assessed as inhibition constant 27484512
Chikungunya virus IC50 = 1.5 nM 8.82 Antiviral activity against CHIKV 30496988
Human rhinovirus A protease Ki = 3.2 nM 8.49 Binding affinity against HIV-2 protease 9089336
Human immunodeficiency virus 1 IC50 = 1500.0 nM 5.82 Antiviral potency of compound determined against human immunodeficiency virus ty... 8544171
Human immunodeficiency virus 1 IC50 = 1500.0 nM 5.82 Antiviral activity against HIV-1 IIIB in H9 (human leukemia) cells. -
Human immunodeficiency virus IC50 = 1500.0 nM 5.82 Antiviral activity against HIV 27484512
Human immunodeficiency virus type 1 protease IC50 = 2000.0 nM 5.7 Tested for inhibition of HIV protease 8893827
Human immunodeficiency virus type 1 protease IC50 = 2000.0 nM 5.7 Compound was evaluated for in vitro inhibition of human immunodeficiency virus t... 9871742

Literature References

PubMed DOI Target Context # Activities
9089336 10.1021/jm960441m Canis familiaris 7
9089336 10.1021/jm960441m Rattus norvegicus 7
8544171 10.1021/jm00026a002 Rattus norvegicus 5
30496988 10.1016/j.ejmech.2018.11.017 ADMET 4
8544171 10.1021/jm00026a002 Canis familiaris 4
27484512 10.1016/j.ejmech.2016.07.056 ADMET 3
8544171 10.1021/jm00026a002 ADMET 3
8893827 10.1021/jm960541s Human immunodeficiency virus type 1 protease 2
9089336 10.1021/jm960441m ADMET 2
9871742 10.1016/s0960-894x(98)00197-8 Human immunodeficiency virus type 1 protease 2
9089336 10.1021/jm960441m Human immunodeficiency virus type 1 protease 1
9089336 10.1021/jm960441m Human rhinovirus A protease 1
9089336 10.1021/jm960441m Human immunodeficiency virus 1 1
9089336 10.1021/jm960441m H9 1
- 10.1016/S0960-894X(97)00031-0 Human immunodeficiency virus type 1 protease 1
- 10.1016/S0960-894X(97)00031-0 Human immunodeficiency virus 1 1
30496988 10.1016/j.ejmech.2018.11.017 Unchecked 1
30496988 10.1016/j.ejmech.2018.11.017 Chikungunya virus 1
8544171 10.1021/jm00026a002 Human immunodeficiency virus 1 1
27484512 10.1016/j.ejmech.2016.07.056 Unchecked 1

Data from ChEMBL 36 via Core Engine