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Compound Detail

CHEMBL1809044

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COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1809044
Phase Preclinical
Structure Type MOL
InChI Key ZNLCRBCFRLCIFE-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
14
PK Parameters
17
Publications
0
Known Names

Molecular Properties

478.0
MW (Da)
3.87
ALogP
8
HBA
1
HBD
87.9
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24ClN7O2
MW 477.96
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.90

Activity Summary

IC50 7 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Insulin-like growth factor 1 receptor
CHEMBL1957
 IC50 8.05 7.8975 9.0 4
Insulin receptor
CHEMBL1981
 IC50 8.05 7.985 9.0 2
Cyclin-dependent kinase 2
CHEMBL301
 IC50 5.96 5.96 1100.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 15.0 mL.min-1.kg-1 Mus musculus
CL 6.5 mL.min-1.kg-1 Rattus norvegicus
CL 4.7 mL.min-1.kg-1 Canis lupus familiaris
CL 32.0 uL.min-1.(10^6cells)-1 Mus musculus
CL 15.0 uL.min-1.(10^6cells)-1 Rattus norvegicus
CL 6.7 uL.min-1.(10^6cells)-1 Canis lupus familiaris
CL 6.9 uL.min-1.(10^6cells)-1 Homo sapiens
F 36.0 % Mus musculus
F 49.0 % Rattus norvegicus
F 30.0 % Canis lupus familiaris
Fu 0.05 - Homo sapiens
T1/2 0.9 hr Mus musculus
T1/2 4.6 hr Rattus norvegicus
T1/2 5.5 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Insulin-like growth factor 1 receptor IC50 = 9.0 nM 8.05 Inhibition of auto-phosphorylation of IGFR1 21764307
Insulin receptor IC50 = 9.0 nM 8.05 Inhibition of insulin receptor 21775140
Insulin-like growth factor 1 receptor IC50 = 10.0 nM 8.0 Inhibition of IGF1R 21775140
Insulin receptor IC50 = 12.0 nM 7.92 Inhibition of insulin-induced autophosphorylation of human insulin receptor expr... 21775140
Insulin-like growth factor 1 receptor IC50 = 17.0 nM 7.77 Inhibition of auto-phosphorylation of IGFR1 by cell based assay 21764307
Insulin-like growth factor 1 receptor IC50 = 17.0 nM 7.77 Inhibition of IGF1-induced autophosphorylation of human recombinant IGF1R expres... 21775140
Cyclin-dependent kinase 2 IC50 = 1100.0 nM 5.96 Inhibition of CDK2 21775140

Literature References

PubMed DOI Target Context # Activities
21775140 10.1016/j.bmcl.2011.06.093 Canis familiaris 4
21775140 10.1016/j.bmcl.2011.06.093 Rattus norvegicus 4
21775140 10.1016/j.bmcl.2011.06.093 Mus musculus 4
21775140 10.1016/j.bmcl.2011.06.093 Hepatocyte 3
- 10.6019/CHEMBL3301361 No relevant target 2
21764307 10.1016/j.bmcl.2011.06.090 Plasma 2
21775140 10.1016/j.bmcl.2011.06.093 Insulin-like growth factor 1 receptor 2
21775140 10.1016/j.bmcl.2011.06.093 Insulin receptor 2
21764307 10.1016/j.bmcl.2011.06.090 Insulin-like growth factor 1 receptor 2
21775140 10.1016/j.bmcl.2011.06.093 Mitogen-activated protein kinase 9 1
21775140 10.1016/j.bmcl.2011.06.093 ADMET 1
21775140 10.1016/j.bmcl.2011.06.093 Voltage-gated inwardly rectifying potassium channel KCNH2 1
21775140 10.1016/j.bmcl.2011.06.093 Mitogen-activated protein kinase 15 1
21775140 10.1016/j.bmcl.2011.06.093 Mitogen-activated protein kinase 8 1
21775140 10.1016/j.bmcl.2011.06.093 Cyclin-dependent kinase 2 1
21764307 10.1016/j.bmcl.2011.06.090 No relevant target 1
21764307 10.1016/j.bmcl.2011.06.090 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine