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Compound Detail

CHEMBL4635634

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Cc1cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CCCCc1c[nH]cn1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4635634
Phase Preclinical
Structure Type MOL
InChI Key DTAWKPVZONNKTJ-UHFFFAOYSA-M
Parent Compound CHEMBL4650570
Active Moiety CHEMBL4650570
4
Targets
24
Activities
4
Assay Types
3
PK Parameters
7
Publications
0
Known Names

Molecular Properties

401.6
MW (Da)
5.13
ALogP
2
HBA
1
HBD
35.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H34F6N4O4
MW 628.61
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.18

Activity Summary

Kd 16 meas. best 8.87
IC50 3 meas. best 8.76
Ki 3 meas. best 8.6
EC50 2 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 Kd 8.87 8.645 1.4 4
Histamine H3 receptor
CHEMBL264
 EC50 8.77 8.77 1.7 1
Histamine H4 receptor
CHEMBL3759
 IC50 8.76 8.285 1.7 2
Histamine H3 receptor
CHEMBL264
 Ki 8.6 8.6 2.5 1
Histamine H4 receptor
CHEMBL3759
 Kd 8.04 7.7217 9.2 6
Histamine H4 receptor
CHEMBL3759
 Ki 7.85 7.85 14.1 1
Histamine H4 receptor
CHEMBL5657
 Kd 7.51 7.285 31.2 6
Histamine H4 receptor
CHEMBL5657
 EC50 7.3 7.3 50.1 1
Histamine H4 receptor
CHEMBL5657
 IC50 7.08 7.08 83.2 1
Histamine H2 receptor
CHEMBL1941
 Ki 5.45 5.45 3548.1 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.004167 hr Homo sapiens
T1/2 0.01917 hr Homo sapiens
T1/2 0.003 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Kd = 1.35 nM 8.87 Binding affinity to human recombinant NLuc/GPCR-fused H3R expressed in HEK293T c... 32420741
Histamine H3 receptor Kd = 1.66 nM 8.78 Binding affinity to human recombinant NLuc/GPCR-fused H3R expressed in HEK293T c... 32420741
Histamine H3 receptor EC50 = 1.698 nM 8.77 Agonist activity at human H3R expressed in HEK293T-SP-FLAG-hH3R-CRE-CBR cells in... 32420741
Histamine H4 receptor IC50 = 1.738 nM 8.76 Inverse agonist activity at human H4R expressed in HEK293-SF-hH4R-His6-CRE-Luc c... 32420741
Histamine H3 receptor Ki = 2.512 nM 8.6 Displacement of [3H]-UR-PI294 from Galphai2/Gbeta1gamma2-coupled human recombina... 32420741
Histamine H3 receptor Kd = 2.54 nM 8.6 Binding affinity to human recombinant NLuc/GPCR-fused H3R expressed in HEK293T c... 32420741
Histamine H3 receptor Kd = 4.677 nM 8.33 Binding affinity to human recombinant NLuc/GPCR-fused H3R expressed in HEK293T c... 32420741
Histamine H4 receptor Kd = 9.16 nM 8.04 Binding affinity to human recombinant NLuc/GPCR-fused H4R expressed in HEK293T c... 32420741
Histamine H4 receptor Kd = 10.72 nM 7.97 Binding affinity to human recombinant NLuc/GPCR-fused H4R expressed in HEK293T c... 32420741
Histamine H4 receptor Ki = 14.13 nM 7.85 Displacement of [3H]-histamine from Galphai2/Gbeta1gamma2-coupled human recombin... 32420741
Histamine H4 receptor IC50 = 15.49 nM 7.81 Inverse agonist activity at human H4R expressed in HEK293 cells co-expressing EL... 32420741
Histamine H4 receptor Kd = 16.5 nM 7.78 Binding affinity to human recombinant NLuc/GPCR-fused H4R expressed in HEK293T c... 32420741
Histamine H4 receptor Kd = 17.78 nM 7.75 Binding affinity to human recombinant NLuc/GPCR-fused H4R expressed in HEK293T c... 32420741
Histamine H4 receptor Kd = 31.2 nM 7.51 Binding affinity to mouse recombinant NLuc/GPCR-fused H4R expressed in HEK293T c... 32420741
Histamine H4 receptor Kd = 38.8 nM 7.41 Binding affinity to recombinant human N- terminal NLuc-tagged H4R expressed in H... 32420741
Histamine H4 receptor Kd = 41.69 nM 7.38 Binding affinity to recombinant human N- terminal NLuc-tagged H4R expressed in H... 32420741
Histamine H4 receptor Kd = 46.77 nM 7.33 Binding affinity to mouse recombinant NLuc/GPCR-fused H4R expressed in HEK293T c... 32420741
Histamine H4 receptor EC50 = 50.12 nM 7.3 Antagonist activity at mouse H4R expressed in HEK293 cells co-expressing ELucC/E... 32420741
Histamine H4 receptor Kd = 52.2 nM 7.28 Binding affinity to recombinant mouse N- terminal NLuc-tagged H4R expressed in H... 32420741
Histamine H4 receptor Kd = 60.9 nM 7.21 Binding affinity to mouse recombinant NLuc/GPCR-fused H4R expressed in HEK293T c... 32420741

Literature References

PubMed DOI Target Context # Activities
32420741 10.1021/acs.jmedchem.0c00160 Histamine H4 receptor 29
32420741 10.1021/acs.jmedchem.0c00160 Histamine H3 receptor 11
32420741 10.1021/acs.jmedchem.0c00160 No relevant target 4
32420741 10.1021/acs.jmedchem.0c00160 Histamine H2 receptor 1
32420741 10.1021/acs.jmedchem.0c00160 Histamine H1 receptor 1
32420741 10.1021/acs.jmedchem.0c00160 Unchecked 1
32420741 10.1021/acs.jmedchem.0c00160 ADMET 1

Data from ChEMBL 36 via Core Engine