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Compound Detail

CHEMBL21145

DMP-323
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O=C1N(Cc2ccc(CO)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(CO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL21145
Name DMP-323
Phase Preclinical
Structure Type MOL
InChI Key XCVGQMUMMDXKCY-WZJLIZBTSA-N
4
Targets
21
Activities
4
Assay Types
20
PK Parameters
20
Publications
0
Known Names

Molecular Properties

566.7
MW (Da)
4.05
ALogP
5
HBA
4
HBD
104.5
PSA (Ų)
0.23
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C35H38N2O5
MW 566.70
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness 0.10

Activity Summary

Ki 16 meas. best 9.64
IC50 3 meas. best 7.82
EC50 1 meas. best 7.52
Kd 1 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 protease
CHEMBL243
 Ki 9.64 9.5147 0.2 15
Protease
CHEMBL2366517
 Ki 9.57 9.57 0.3 1
Human immunodeficiency virus type 1 protease
CHEMBL243
 Kd 8.42 8.42 3.8 1
Human immunodeficiency virus type 1 protease
CHEMBL243
 IC50 7.82 7.39 15.0 2
MT4
CHEMBL388
 EC50 7.52 7.52 30.0 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 7.45 7.45 35.7 1

Pharmacokinetic Data

Parameter Value Units Species
CL 118.33 mL.min-1.kg-1 Rattus norvegicus
CL 118.67 mL.min-1.kg-1 Rattus norvegicus
CL 24.67 mL.min-1.kg-1 Canis lupus familiaris
Cmax 780.0 nM Rattus norvegicus
Cmax 2800.0 nM Canis lupus familiaris
Cmax 794.07 nM Rattus norvegicus
Cmax 2611.61 nM Canis lupus familiaris
F 27.0 % Rattus norvegicus
F 38.0 % Canis lupus familiaris
F 27.0 % Rattus norvegicus
F 37.0 % Canis lupus familiaris
F 27.1 % Rattus norvegicus
F 38.4 % Canis lupus familiaris
T1/2 0.95 hr Rattus norvegicus
T1/2 0.95 hr Rattus norvegicus
T1/2 1.5 hr Rattus norvegicus
T1/2 1.8 hr Canis lupus familiaris
T1/2 1.08 hr Canis lupus familiaris
Tmax 0.25 hr Rattus norvegicus
Tmax 0.5 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 protease Ki = 0.23 nM 9.64 Inhibitory activity against HIV-1 Protease 8558507
Human immunodeficiency virus type 1 protease Ki = 0.27 nM 9.57 Inhibitory activity against HIV protease 8667359
Human immunodeficiency virus type 1 protease Ki = 0.27 nM 9.57 Inhibition constant against HIV-1 Protease 12459011
Human immunodeficiency virus type 1 protease Ki = 0.27 nM 9.57 Binding affinity against HIV-1 protease 9083477
Protease Ki = 0.27 nM 9.57 Inhibition of HIV-1 protease 21413808
Human immunodeficiency virus type 1 protease Ki = 0.29 nM 9.54 HIV protease inhibition. 9871548
Human immunodeficiency virus type 1 protease Ki = 0.31 nM 9.51 Inhibitory activity was evaluated against HIV protease -
Human immunodeficiency virus type 1 protease Ki = 0.31 nM 9.51 Tested for inhibitory activity against HIV protease -
Human immunodeficiency virus type 1 protease Ki = 0.32 nM 9.49 Affinity against HIV protease 9406598
Human immunodeficiency virus type 1 protease Ki = 0.32 nM 9.49 Inhibitory activity against HIV-1 protease 8863807
Human immunodeficiency virus type 1 protease Ki = 0.33 nM 9.48 Binding affinity to inhibit the purified wild-type HIV-1 Protease 9003516
Human immunodeficiency virus type 1 protease Ki = 0.34 nM 9.47 Inhibitory activity against HIV protease 9632373
Human immunodeficiency virus type 1 protease Ki = 0.34 nM 9.47 Inhibition of HIV-1 protease 9925730
Human immunodeficiency virus type 1 protease Ki = 0.34 nM 9.47 Inhibitory activity against HIV-1 protease -
Human immunodeficiency virus type 1 protease Ki = 0.34 nM 9.47 Inhibitory activity against HIV-1 protease 8784449
Human immunodeficiency virus type 1 protease Ki = 0.34 nM 9.47 Binding affinity for HIV-1 protease enzyme was measured by using fluorescent pep... 9554878
Human immunodeficiency virus type 1 protease Kd = 3.83 nM 8.42 Equilibrium constant for the interaction between inhibitor and HIV-1 Protease 12459011
Human immunodeficiency virus type 1 protease IC50 = 15.0 nM 7.82 Inhibition concentration against HIV-1 protease 9083477
MT4 EC50 = 30.0 nM 7.52 In vitro effective concentration against MT-4 cell line 8558507
Human immunodeficiency virus 1 IC50 = 35.7 nM 7.45 Tested for the ability to block cleavage of HIV-1 gag polyprotein using [35S]met... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00520-8 Canis familiaris 7
- 10.1016/0960-894X(95)00520-8 Rattus norvegicus 7
9003516 10.1021/jm960586t Human immunodeficiency virus 6
9632373 10.1021/jm980103g Human immunodeficiency virus type 1 protease 5
- 10.1016/0960-894X(95)00520-8 Human immunodeficiency virus 4
12459011 10.1021/jm0208370 Human immunodeficiency virus type 1 protease 4
9083477 10.1021/jm960728j Human immunodeficiency virus type 1 protease 3
8784449 10.1021/jm9602571 ADMET 2
8667359 10.1021/jm960083n Human immunodeficiency virus type 1 protease 2
9406598 10.1021/jm970288b Human immunodeficiency virus type 1 protease 2
- 10.1016/0960-894X(95)00520-8 Lymphocytoid cell line 2
- 10.1016/S0960-894X(96)00531-8 Rattus norvegicus 2
- 10.1016/S0960-894X(96)00531-8 Human immunodeficiency virus type 1 protease 2
9003516 10.1021/jm960586t Human immunodeficiency virus type 1 protease 2
8558507 10.1021/jm9507183 Human immunodeficiency virus type 1 protease 1
8558507 10.1021/jm9507183 MT4 1
21413808 10.1021/jm1013693 Protease 1
- 10.1016/0960-894X(96)00391-5 No relevant target 1
8784449 10.1021/jm9602571 Human immunodeficiency virus 1 1
- 10.1016/0960-894X(96)00391-5 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine