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Compound Detail

CHEMBL2205807

ABAMETAPIR
💊 Approved Drug
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💊 Approved Drug
Cc1ccc(-c2ccc(C)cn2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2205807
Name ABAMETAPIR
Phase Approved
Structure Type MOL
InChI Key PTRATZCAGVBFIQ-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

5,5'-dimethyl-2,2'-dipyridyl 6,6'-bi-3-picoline Abametapir HA-44 Ha44 Xeglyze
5
Targets
13
Activities
2
Assay Types
0
PK Parameters
8
Publications
6
Known Names
2
Indications
4
Mechanisms

Molecular Properties

184.2
MW (Da)
2.76
ALogP
2
HBA
0
HBD
25.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 2020
Availability Discontinued
Chirality Achiral

Routes of Administration

Topical

Flags

Natural Product First in Class
USAN Year 2014

Extended Properties

Molecular Formula C12H12N2
MW 184.24
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -0.84

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Metalloproteinase inhibitor INHIBITOR Metalloproteinase ✓ ✓
Iron sequestering agent SEQUESTERING AGENT Iron ✓ ✓
Copper sequestering agent SEQUESTERING AGENT Copper ✓ ✓
Zinc sequestering agent SEQUESTERING AGENT Zinc ✓ ✓

Indications

Ectoparasitic Infestations Lice Infestations

ATC Classification

P03AX07
abametapir
Level 1: ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
Level 2: ECTOPARASITICIDES, INCL. SCABICIDES, INSECTICIDES AND REPELLENTS

Activity Summary

IC50 7 meas. best 5.99
EC50 6 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 5.99 5.99 1022.0 1
C-C chemokine receptor type 5
CHEMBL274
 EC50 5.64 5.62 2300.0 2
No relevant target
CHEMBL2362975
 IC50 5.35 5.325 4500.0 2
C-C chemokine receptor type 8
CHEMBL4596
 EC50 5.12 5.11 7500.0 2
C-C chemokine receptor type 1
CHEMBL2413
 EC50 4.8 4.785 15848.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 1022.0 nM 5.99 Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 wi... -
C-C chemokine receptor type 5 EC50 = 2300.0 nM 5.64 Allosteric modulation at human CCR5 transfected in COS7 cells coexpressing chime... 22957890
C-C chemokine receptor type 5 EC50 = 2511.89 nM 5.6 Allosteric modulation at human CCR5 transfected in COS7 cells coexpressing chime... 22957890
No relevant target IC50 = 4500.0 nM 5.35 Binding affinity to Zn(II) after 2 hrs using FluoZin-3 by fuorescence assay 22957890
No relevant target IC50 = 5011.87 nM 5.3 Binding affinity to Zn(II) after 2 hrs using FluoZin-3 by fuorescence assay 22957890
C-C chemokine receptor type 8 EC50 = 7500.0 nM 5.12 Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP... 22957890
C-C chemokine receptor type 8 EC50 = 7943.28 nM 5.1 Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP... 22957890
C-C chemokine receptor type 1 EC50 = 15848.93 nM 4.8 Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chime... 22957890
C-C chemokine receptor type 1 EC50 = 17000.0 nM 4.77 Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chime... 22957890

Literature References

PubMed DOI Target Context # Activities
22957890 10.1021/jm301121j C-C chemokine receptor type 5 7
22957890 10.1021/jm301121j C-C chemokine receptor type 1 7
22957890 10.1021/jm301121j C-C chemokine receptor type 8 4
- 10.6019/CHEMBL4808148 Histone deacetylase 6 4
22957890 10.1021/jm301121j No relevant target 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine