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Compound Detail

CHEMBL177281

AMICARBALIDE
🧪 Phase II
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🧪 Phase II
N=C(N)c1cccc(NC(=O)Nc2cccc(C(=N)N)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL177281
Name AMICARBALIDE
Phase Phase II
Structure Type MOL
InChI Key KRUVSRGJKCHYMY-UHFFFAOYSA-N

Known Names

3,3'-diamidinocarbanilide Amicarbalida Amicarbalide M&B 5062 A M&B-5062-A M&B-5062A FREE BASE
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
Publications
6
Known Names

Molecular Properties

296.3
MW (Da)
1.90
ALogP
3
HBA
6
HBD
140.9
PSA (Ų)
0.38
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product

Extended Properties

Molecular Formula C15H16N6O
MW 296.33
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.86

Activity Summary

Kd 5 meas. best 4.82
IC50 3 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.3 8.3 5.0 1
Genome polyprotein
CHEMBL5419
 IC50 5.55 5.55 2800.0 1
Genome polyprotein
CHEMBL5419
 Kd 4.82 4.226 15000.0 5
Nonstructural protein 3
CHEMBL4523954
 IC50 4.32 4.32 47600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 5.0 nM 8.3 In vitro antimalarial activity against Plasmodium falciparum Dd2 15050641
Genome polyprotein IC50 = 2800.0 nM 5.55 Inhibition of WNV NS2B-NS3 protease by enzymatic assay 19572550
Genome polyprotein Kd = 15000.0 nM 4.82 Inhibition of WNV NS2B-NS3 protease by tryptophan fluorescence assay 19572550
Nonstructural protein 3 IC50 = 47600.0 nM 4.32 Inhibition of N-terminal linked Zika virus NS2B (45 to 96 residues) - NS3 (1 to ... 31344613
Genome polyprotein Kd = 70000.0 nM 4.16 Binding affinity to WNV NS2B(K96A)-NS3 protease measured as change of 1H chemica... 19572550
Genome polyprotein Kd = 90000.0 nM 4.05 Binding affinity to WNV NS2B(K96A)-NS3 protease measured as change of 15N chemic... 19572550
Genome polyprotein Kd = 90000.0 nM 4.05 Binding affinity to WNV NS2B(K96A)-NS3 protease measured as change of 15N chemic... 19572550
Genome polyprotein Kd = 90000.0 nM 4.05 Binding affinity to WNV NS2B(K96A)-NS3 protease measured as change of 15N chemic... 19572550

Literature References

PubMed DOI Target Context # Activities
19572550 10.1021/jm900448m Genome polyprotein 6
15050641 10.1016/j.bmcl.2004.01.083 Plasmodium falciparum 1
31344613 10.1016/j.ejmech.2019.07.007 Nonstructural protein 3 1

Data from ChEMBL 36 via Core Engine