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Compound Detail

CHEMBL5432266

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COc1cc([C@@H](C)C(=O)N2CC[C@@]3(COc4cc(-c5ncccn5)c(C)nc4N3)C2)c(F)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5432266
Phase Preclinical
Structure Type MOL
InChI Key GDRJSPPVRGELGB-SHACYNPGSA-N
6
Targets
8
Activities
2
Assay Types
20
PK Parameters
20
Publications
0
Known Names

Molecular Properties

464.5
MW (Da)
2.97
ALogP
8
HBA
1
HBD
102.4
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25FN6O3
MW 464.50
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.76

Activity Summary

Ki 6 meas. best 10.03
IC50 2 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 10.03 10.03 0.1 1
Melanocortin receptor 4
CHEMBL259
 Ki 9.34 9.34 0.5 2
Melanocortin receptor 4
CHEMBL2700
 Ki 9.28 9.28 0.5 1
Melanocortin receptor 4
CHEMBL259
 IC50 7.89 7.89 13.0 1
Melanocortin receptor 3
CHEMBL4644
 Ki 6.47 6.47 340.0 1
Melanocortin receptor 5
CHEMBL4608
 Ki 6.08 6.08 840.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.57 4.57 27000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 785.0 ng.hr.mL-1 Rattus norvegicus
AUC 1120.0 ng.hr.mL-1 Rattus norvegicus
AUC 1660.0 ng.hr.mL-1 Canis lupus familiaris
AUC 4610.0 ng.hr.mL-1 Canis lupus familiaris
AUC 780.0 ng.hr.mL-1 Rattus norvegicus
AUC 1110.0 ng.hr.mL-1 Rattus norvegicus
AUC 1640.0 ng.hr.mL-1 Canis lupus familiaris
AUC 4580.0 ng.hr.mL-1 Canis lupus familiaris
CL 21.0 mL.min-1.kg-1 Rattus norvegicus
CL 11.0 mL.min-1.kg-1 Canis lupus familiaris
Cmax 1291.71 nM Rattus norvegicus
Cmax 3164.69 nM Canis lupus familiaris
F 28.0 % Rattus norvegicus
F 93.0 % Canis lupus familiaris
T1/2 1.0 hr Rattus norvegicus
T1/2 0.98 hr Rattus norvegicus
T1/2 2.3 hr Canis lupus familiaris
T1/2 3.6 hr Canis lupus familiaris
Tmax 0.5 hr Rattus norvegicus
Tmax 0.38 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.094 nM 10.03 Displacement of [125I]-NDP-alpha-MSH from dog MC4R expressed in CHO cells by mic... 36802610
Melanocortin receptor 4 Ki = 0.46 nM 9.34 Antagonist activity at human MC4R in CHO cells measured for 24 hrs in presence o... 36802610
Melanocortin receptor 4 Ki = 0.46 nM 9.34 Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in CHO cells by m... 36802610
Melanocortin receptor 4 Ki = 0.52 nM 9.28 Displacement of [125I]-NDP-alpha-MSH from rat MC4R expressed in CHO cells by mic... 36802610
Melanocortin receptor 4 IC50 = 13.0 nM 7.89 Antagonist activity at human MC4R in CHO cells measured for 24 hrs 36802610
Melanocortin receptor 3 Ki = 340.0 nM 6.47 Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in CHO cells meas... 36802610
Melanocortin receptor 5 Ki = 840.0 nM 6.08 Displacement of [125I]-NDP-alpha-MSH from human MC5R expressed in CHO cells meas... 36802610
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 27000.0 nM 4.57 Inhibition of hERG expressed in CHO cells stably at -80 mV holding potential by ... 36802610

Literature References

PubMed DOI Target Context # Activities
36802610 10.1021/acs.jmedchem.2c02012 ADMET 26
36802610 10.1021/acs.jmedchem.2c02012 Mus musculus 10
36802610 10.1021/acs.jmedchem.2c02012 Melanocortin receptor 4 5
36802610 10.1021/acs.jmedchem.2c02012 No relevant target 2
36802610 10.1021/acs.jmedchem.2c02012 Melanocortin receptor 3 2
36802610 10.1021/acs.jmedchem.2c02012 Melanocyte-stimulating hormone receptor 2
36802610 10.1021/acs.jmedchem.2c02012 Melanocortin receptor 5 2
36802610 10.1021/acs.jmedchem.2c02012 Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B 1
36802610 10.1021/acs.jmedchem.2c02012 Voltage-dependent L-type calcium channel subunit alpha-1C 1
36802610 10.1021/acs.jmedchem.2c02012 High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A 1
36802610 10.1021/acs.jmedchem.2c02012 High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B 1
36802610 10.1021/acs.jmedchem.2c02012 3',5'-cyclic-AMP phosphodiesterase 7B 1
36802610 10.1021/acs.jmedchem.2c02012 Phosphodiesterase 6 1
36802610 10.1021/acs.jmedchem.2c02012 cGMP-specific 3',5'-cyclic phosphodiesterase 1
36802610 10.1021/acs.jmedchem.2c02012 3',5'-cyclic-AMP phosphodiesterase 4D 1
36802610 10.1021/acs.jmedchem.2c02012 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A 1
36802610 10.1021/acs.jmedchem.2c02012 cGMP-dependent 3',5'-cyclic phosphodiesterase 1
36802610 10.1021/acs.jmedchem.2c02012 Cytochrome P450 3A 1
36802610 10.1021/acs.jmedchem.2c02012 Adrenocorticotropic hormone receptor 1
36802610 10.1021/acs.jmedchem.2c02012 Unchecked 1

Data from ChEMBL 36 via Core Engine