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Compound Detail

CHEMBL261805

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Nc1nccn2c(C3CCC3)nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL261805
Phase Preclinical
Structure Type MOL
InChI Key LFQVOSHWRZTZHW-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
6
PK Parameters
11
Publications
0
Known Names

Molecular Properties

391.5
MW (Da)
5.46
ALogP
5
HBA
1
HBD
69.1
PSA (Ų)
0.44
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21N5
MW 391.48
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness -0.90

Activity Summary

IC50 8 meas. best 7.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Insulin-like growth factor 1 receptor
CHEMBL1957
 IC50 7.23 7.1267 59.0 6
Cytochrome P450 3A4
CHEMBL340
 IC50 5.48 5.475 3300.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 5170.0 ng.hr.mL-1 Mus musculus
CL 90.0 mL.min-1.kg-1 Mus musculus
Cmax 2680.0 nM Mus musculus
F 56.0 % Mus musculus
T1/2 0.98 hr Mus musculus
T1/2 0.98 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Insulin-like growth factor 1 receptor IC50 = 59.0 nM 7.23 Inhibition of human recombinant IGF-1 receptor expressed in mouse 3T3 cells trea... 21425998
Insulin-like growth factor 1 receptor IC50 = 64.0 nM 7.19 Inhibition of human recombinant IGF-1 receptor in presence of ATP by ELISA analy... 21425998
Insulin-like growth factor 1 receptor IC50 = 79.0 nM 7.1 Inhibition of human IGF1R in presence of 100 uM ATP 24900240
Insulin-like growth factor 1 receptor IC50 = 80.0 nM 7.1 Inhibition of IGF-1R by ELISA 21353551
Insulin-like growth factor 1 receptor IC50 = 86.0 nM 7.07 Inhibition of human recombinant full length IGF1R expressed in mouse 3T3 cells 17983756
Insulin-like growth factor 1 receptor IC50 = 86.0 nM 7.07 Inhibition of auto-phosphorylation of human IGF1R expressed in mouse NIH-3T3 cel... 24900240
Cytochrome P450 3A4 IC50 = 3300.0 nM 5.48 Inhibition of CYP3A4 (unknown origin) using luciferin as substrate in presence o... 21425998
Cytochrome P450 3A4 IC50 = 3400.0 nM 5.47 Inhibition of CYP3A4 17983756

Literature References

PubMed DOI Target Context # Activities
21425998 10.4155/fmc.09.89 ADMET 17
24900240 10.1021/ml100178g Insulin-like growth factor 1 receptor 2
24900240 10.1021/ml100178g ADMET 2
21425998 10.4155/fmc.09.89 Insulin-like growth factor 1 receptor 2
17983756 10.1016/j.bmc.2007.10.061 Insulin-like growth factor 1 receptor 1
17983756 10.1016/j.bmc.2007.10.061 Liver microsomes 1
17983756 10.1016/j.bmc.2007.10.061 Cytochrome P450 3A4 1
17983756 10.1016/j.bmc.2007.10.061 Liver 1
21353551 10.1016/j.bmcl.2011.01.139 Unchecked 1
21353551 10.1016/j.bmcl.2011.01.139 Insulin-like growth factor 1 receptor 1
21425998 10.4155/fmc.09.89 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine