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Compound Detail

CHEMBL296641

ANTALARMIN
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CCCCN(CC)c1nc(C)nc2c1c(C)c(C)n2-c1c(C)cc(C)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL296641
Name ANTALARMIN
Phase Preclinical
Structure Type MOL
InChI Key IXPROWGEHNVJOY-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

378.6
MW (Da)
5.90
ALogP
4
HBA
0
HBD
34.0
PSA (Ų)
0.54
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C24H34N4
MW 378.56
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.35

Activity Summary

Ki 8 meas. best 9.08
IC50 2 meas. best 7.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Corticotropin-releasing factor receptor 1
CHEMBL1800
 Ki 9.08 8.44 0.8 5
Corticotropin releasing factor receptor
CHEMBL2111360
 Ki 9.0 9.0 1.0 1
Corticotropin-releasing factor receptor 1
CHEMBL4649
 Ki 9.0 8.8 1.0 2
Corticotropin-releasing factor receptor 1
CHEMBL1800
 IC50 7.73 7.73 18.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Corticotropin-releasing factor receptor 1 Ki = 0.84 nM 9.08 Binding affinity to recombinant human Corticotropin releasing factor receptor 1 ... 10072681
Corticotropin-releasing factor receptor 1 Ki = 1.0 nM 9.0 Affinity for the Corticotropin releasing factor receptor 1 (CRHR1) was determine... 12904058
Corticotropin releasing factor receptor Ki = 1.0 nM 9.0 Compound was tested for the binding affinity to rat corticotropin releasing fact... 10794681
Corticotropin-releasing factor receptor 1 Ki = 2.5 nM 8.6 Compound was tested in vitro for its ability to displace [125 I]Tyr-sauvagine fr... 10782669
Corticotropin-releasing factor receptor 1 Ki = 2.512 nM 8.6 Binding affinity for human corticotropin releasing factor receptor 1 expressed i... 16134945
Corticotropin-releasing factor receptor 1 Ki = 3.1 nM 8.51 Binding affinity for corticotropin-releasing factor-1 expressed in leukocyte tyr... 16078829
Corticotropin-releasing factor receptor 1 Ki = 3.1 nM 8.51 Inhibition of [125I]sauvagine binding to corticotropin releasing factor receptor... 15943483
Corticotropin-releasing factor receptor 1 IC50 = 18.62 nM 7.73 Displacement of [125I]Tyr0sauvagine from human CRF1 receptor expressed in HEK293... 24675175
Corticotropin-releasing factor receptor 1 IC50 = 18.62 nM 7.73 Displacement of [125I]-Tyr0-sauvagine from human CRFR1 expressed in HEK293 cell ... 28750312
Corticotropin-releasing factor receptor 1 Ki = 32.0 nM 7.5 Antagonist activity at human recombinant CRF1 receptor expressed in CHO cells by... 22104142

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
10782669 10.1016/s0960-894x(00)00071-8 Corticotropin-releasing factor receptor 1 1
10072681 10.1021/jm980224g Corticotropin-releasing factor receptor 1 1
12904058 10.1021/jm034077k Corticotropin-releasing factor receptor 1 1
12904058 10.1021/jm034077k No relevant target 1
10794681 10.1021/jm990590f Corticotropin releasing factor receptor 1
16078829 10.1021/jm050384+ Corticotropin-releasing factor receptor 1 1
15943483 10.1021/jm050070m Corticotropin-releasing factor receptor 1 1
16134945 10.1021/jm049085v Corticotropin-releasing factor receptor 1 1
22104142 10.1016/j.bmcl.2011.10.066 Corticotropin-releasing factor receptor 1 1
24675175 10.1016/j.ejmech.2014.03.040 Corticotropin-releasing factor receptor 1 1
28750312 10.1016/j.ejmech.2017.07.016 Corticotropin-releasing factor receptor 1 1
- 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