Molecule

SB-747651A

AlkaPlorer ID: AK002572

Synonym: None

IUPAC Name: 4-[1-ethyl-7-[(piperidin-4-ylamino)methyl]imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine

Structure

SMILES: CCN1C2=C(C=NC=C2CNC3CCNCC3)N=C1C4=NON=C4N

InChI: InChI=1S/C16H22N8O/c1-2-24-14-10(8-20-11-3-5-18-6-4-11)7-19-9-12(14)21-16(24)13-15(17)23-25-22-13/h7,9,11,18,20H,2-6,8H2,1H3,(H2,17,23)

InChIKey: MBCJUIJWPYUEBX-UHFFFAOYSA-N

Reference

A novel conversion of norditerpenoid alkaloids into aconane-type diterpenes

PubChem CID: 11393719

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain

Properties Information

Molecule Weight: 342.4070000000001

TPSA？: 119.71

MolLogP？: 0.9249999999999998

Number of H-Donors: 3

Number of H-Acceptors: 9

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Cyclin-dependent kinase 2	IC50	10000.0	nM	10.1016/j.bmcl.2005.05.020
Homo sapiens	Cyclin-dependent kinase 2	IC50	10000.0	nM	10.1021/acs.jmedchem.0c01901
Homo sapiens	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	IC50	4900.0	nM	10.1016/j.bmcl.2005.05.020
Homo sapiens	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	IC50	4900.0	nM	10.1021/acs.jmedchem.0c01901
Homo sapiens	Histone deacetylase 6	Inhibition	-36.68	%	10.6019/CHEMBL4808148
Homo sapiens	Histone deacetylase 6	Inhibition	-1.65	%	10.6019/CHEMBL4808148
Homo sapiens	Rho-associated protein kinase 1	IC50	100.0	nM	10.1016/j.bmcl.2005.05.020
Homo sapiens	Rho-associated protein kinase 1	IC50	100.0	nM	10.1021/acs.jmedchem.0c01901
Homo sapiens	Ribosomal protein S6 kinase 1	IC50	270.0	nM	10.1016/j.bmcl.2005.05.020
Homo sapiens	Ribosomal protein S6 kinase alpha 1	IC50	155.0	nM	10.1021/acs.jmedchem.0c01901
Homo sapiens	Ribosomal protein S6 kinase alpha 5	IC50	0.5	nM	10.1016/j.bmcl.2005.05.020
Homo sapiens	Ribosomal protein S6 kinase alpha 5	IC50	0.5	nM	10.1021/acs.jmedchem.0c01901
Homo sapiens	Ribosomal protein S6 kinase alpha 5	IC50	8.0	nM	10.1021/jm8004527
Homo sapiens	Serine/threonine-protein kinase AKT	IC50	200.0	nM	10.1021/jm8004527
Homo sapiens	Serine/threonine-protein kinase AKT2	IC50	741.0	nM	10.1021/jm8004527
Homo sapiens	Serine/threonine-protein kinase AKT3	IC50	646.0	nM	10.1021/jm8004527
Rattus norvegicus	Rho-associated protein kinase 1	IC50	38.0	nM	10.1021/jm8004527
Severe acute respiratory syndrome coronavirus 2	Replicase polyprotein 1ab	IC50	2070.0	nM	10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2	Replicase polyprotein 1ab	Inhibition	83.92	%	10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	Inhibition	-0.19	%	10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	Inhibition	2.33	%	10.21203/rs.3.rs-23951/v1
None	NON-PROTEIN TARGET	Potency	13324.4	nM	None
None	NON-PROTEIN TARGET	Potency	16774.4	nM	None
None	Unchecked	IC50	270.0	nM	10.1021/acs.jmedchem.0c01901
None	Unchecked	IC50	1900.0	nM	10.1021/acs.jmedchem.0c01901
None	Unchecked	MOTILITY REDUCTION/CYTOTOXICITY	0.0	%	10.6019/CHEMBL3988181
None	Unchecked	Ratio	309.0	None	10.1016/j.bmcl.2005.05.020
None	Unchecked	Ratio	3800.0	None	10.1016/j.bmcl.2005.05.020