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Compound Detail

CHEMBL45281

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CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL45281
Phase Preclinical
Structure Type MOL
InChI Key KNADXBVKFAUMCR-UHFFFAOYSA-N
11
Targets
26
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

434.2
MW (Da)
6.77
ALogP
4
HBA
1
HBD
41.0
PSA (Ų)
0.52
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H20Cl4N4
MW 434.20
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.38

Activity Summary

Ki 10 meas. best 8.77
IC50 9 meas. best 7.0
EC50 7 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Corticotropin-releasing factor receptor 1
CHEMBL1800
 Ki 8.77 8.4513 1.7 8
Corticotropin releasing factor receptor
CHEMBL2111360
 Ki 8.7 8.7 2.0 1
Corticotropin-releasing factor receptor 1
CHEMBL4649
 Ki 7.51 7.51 31.0 1
Rattus norvegicus
CHEMBL376
 EC50 7.16 7.16 70.0 1
Homo sapiens
CHEMBL372
 IC50 7.0 7.0 100.0 1
Corticotropin releasing factor receptor
CHEMBL2111360
 EC50 6.82 6.82 150.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.9 5.89 1256.0 2
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.86 5.86 1394.0 1
Bile acid receptor
CHEMBL2047
 IC50 5.56 5.56 2770.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.5 5.3714 3162.3 7
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 5.3 5.3 4950.0 1
Streptococcus
CHEMBL612313
 EC50 4.82 4.82 15172.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Corticotropin-releasing factor receptor 1 Ki = 1.7 nM 8.77 Inhibition of [125I]CRH binding to human Corticotropin releasing factor receptor... 10395475
Corticotropin-releasing factor receptor 1 Ki = 1.7 nM 8.77 Inhibition of [125I]CRF binding to human Corticotropin releasing factor receptor... 8893829
Corticotropin-releasing factor receptor 1 Ki = 2.0 nM 8.7 Antagonist activity at human CRF-1 receptor 21618986
Corticotropin-releasing factor receptor 1 Ki = 2.0 nM 8.7 Displacement of [125I]-Tyr-o- CRF from human corticotropin releasing factor rece... 15990298
Corticotropin-releasing factor receptor 1 Ki = 2.0 nM 8.7 Inhibition of [125I][Tyr0]-sauvagine binding to human Corticotropin releasing fa... 15743196
Corticotropin releasing factor receptor Ki = 2.0 nM 8.7 Compound was tested for the binding affinity to rat corticotropin releasing fact... 10794681
Corticotropin-releasing factor receptor 1 Ki = 2.7 nM 8.57 Binding affinity for recombinant human CRF1 receptor 15225687
Corticotropin-releasing factor receptor 1 Ki = 20.0 nM 7.7 Displacement of [125I]-Tyr-o- CRF from human corticotropin releasing factor rece... 15990298
Corticotropin-releasing factor receptor 1 Ki = 20.0 nM 7.7 Binding affinity by displacement of [125I]Tyr-o-CRF from human corticotropin rel... 14592493
Corticotropin-releasing factor receptor 1 Ki = 31.0 nM 7.51 Binding affinity towards Corticotropin releasing hormone receptor type 1 of rat ... 11212103
Rattus norvegicus EC50 = 70.0 nM 7.16 Effective concentration to inhibit adenocorticotropic hormone (ACTH) release fro... 10794681
Homo sapiens IC50 = 100.0 nM 7.0 Compound was evaluated for the inhibition of CRF-stimulated cyclic adenosine mon... 8893829
Corticotropin releasing factor receptor EC50 = 150.0 nM 6.82 Effective concentration to inhibit CRF-mediated increase in adenylate cyclase 10794681
Streptokinase A EC50 = 1256.0 nM 5.9 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptokinase A EC50 = 1307.0 nM 5.88 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -
Streptococcus sp. 'group A' EC50 = 1394.0 nM 5.86 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Bile acid receptor IC50 = 2770.0 nM 5.56 Antagonist activity at human GTS-tagged FXR after 20 mins by TR-FRET assay 23688559
Plasmodium falciparum IC50 = 3162.28 nM 5.5 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 3162.28 nM 5.5 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 3162.28 nM 5.5 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 7
10794681 10.1021/jm990590f Corticotropin releasing factor receptor 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
23688559 10.1016/j.bmc.2013.04.069 Nuclear receptor subfamily 1 group I member 2 2
23688559 10.1016/j.bmc.2013.04.069 Bile acid receptor 2
15990298 10.1016/j.bmcl.2005.05.117 Corticotropin-releasing factor receptor 1 2
15225687 10.1016/j.bmcl.2004.05.072 Corticotropin-releasing factor receptor 1 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
21618986 10.1021/jm200365y Corticotropin-releasing factor receptor 1 1
17417631 10.1038/nchembio873 Unchecked 1
8893829 10.1021/jm960149e Corticotropin-releasing factor receptor 1 1
15743196 10.1021/jm049339c Corticotropin-releasing factor receptor 1 1
10794681 10.1021/jm990590f Rattus norvegicus 1
11212103 10.1016/s0960-894x(00)00661-2 Corticotropin-releasing factor receptor 1 1
11720866 10.1016/s0960-894x(01)00657-6 Corticotropin-releasing factor receptor 1 1
14592493 10.1016/j.bmcl.2003.08.055 Corticotropin-releasing factor receptor 1 1
10395475 10.1021/jm9900117 Corticotropin-releasing factor receptor 1 1
8893829 10.1021/jm960149e Homo sapiens 1

Data from ChEMBL 36 via Core Engine