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Compound Detail

CHEMBL5182403

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CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccc(C)c(C)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5182403
Phase Preclinical
Structure Type MOL
InChI Key OGCAOFWQZZTGRS-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
2.70
ALogP
5
HBA
2
HBD
92.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21N5O2
MW 351.41
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -2.34

Activity Summary

IC50 3 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenylate cyclase type 1
CHEMBL2899
 IC50 6.54 6.54 290.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 IC50 6.38 6.38 420.0 1
Adenylate cyclase type 8
CHEMBL2960
 IC50 6.15 6.15 710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenylate cyclase type 1 IC50 = 290.0 nM 6.54 Inhibition of Ca2+/ CAM stimulated human AC1 activity expressed in AC3 and AC6-k... 35271288
5-hydroxytryptamine receptor 2B IC50 = 420.0 nM 6.38 Antagonist activity at 5-HT2B receptor (unknown origin) transfected in HEK293 ce... 35271288
Adenylate cyclase type 8 IC50 = 710.0 nM 6.15 Inhibition of Ca2+/ CAM stimulated human AC8 activity expressed in AC3 and AC6-k... 35271288

Literature References

PubMed DOI Target Context # Activities
35271288 10.1021/acs.jmedchem.1c01759 5-hydroxytryptamine receptor 2B 5
35271288 10.1021/acs.jmedchem.1c01759 Adenylate cyclase type 8 3
35271288 10.1021/acs.jmedchem.1c01759 Insulin receptor 1
35271288 10.1021/acs.jmedchem.1c01759 Rho-associated protein kinase 1 1
35271288 10.1021/acs.jmedchem.1c01759 Adenylate cyclase type 1 1
35271288 10.1021/acs.jmedchem.1c01759 HEK293 1
35271288 10.1021/acs.jmedchem.1c01759 Adenylate cyclase type 2 1
35271288 10.1021/acs.jmedchem.1c01759 Adenylate cyclase type 5 1
35271288 10.1021/acs.jmedchem.1c01759 Mu-type opioid receptor 1
35271288 10.1021/acs.jmedchem.1c01759 Kappa-type opioid receptor 1
35271288 10.1021/acs.jmedchem.1c01759 Delta-type opioid receptor 1
35271288 10.1021/acs.jmedchem.1c01759 Vascular endothelial growth factor receptor 2 1
35271288 10.1021/acs.jmedchem.1c01759 Tyrosine-protein kinase Lck 1
35271288 10.1021/acs.jmedchem.1c01759 Voltage-gated inwardly rectifying potassium channel KCNH2 1
35271288 10.1021/acs.jmedchem.1c01759 No relevant target 1

Data from ChEMBL 36 via Core Engine