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Compound Detail

CHEMBL399021

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Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](CN2CCCC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL399021
Phase Preclinical
Structure Type MOL
InChI Key LSFLAQVDISHMNB-AFARHQOCSA-N
3
Targets
15
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

453.6
MW (Da)
5.31
ALogP
6
HBA
1
HBD
69.2
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31N5O
MW 453.59
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.66

Activity Summary

IC50 14 meas. best 7.3
Kd 1 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Insulin-like growth factor 1 receptor
CHEMBL1957
 IC50 7.3 6.0527 50.0 11
Insulin-like growth factor 1 receptor
CHEMBL1957
 Kd 7.08 7.08 83.2 1
Ebolavirus
CHEMBL4434621
 IC50 6.0 6.0 1000.0 1
Unchecked
CHEMBL612545
 IC50 5.55 5.535 2800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Insulin-like growth factor 1 receptor IC50 = 50.0 nM 7.3 Inhibition of human IGF1R kinase domain (M954 to C1367 residues) tri-phosphoryla... -
Insulin-like growth factor 1 receptor IC50 = 78.0 nM 7.11 Inhibition of human IGF1R expressed in Sf21 cells by time-resolved fluorescence ... 17689078
Insulin-like growth factor 1 receptor Kd = 83.2 nM 7.08 IGF1R diphosphorilated was immobilized on a Biacore CM5 chip at 25 degrees C wit... -
Insulin-like growth factor 1 receptor IC50 = 170.0 nM 6.77 Inhibition of IGF-1R (unknown origin) 36324498
Insulin-like growth factor 1 receptor IC50 = 323.0 nM 6.49 Inhibition IGF1R phosphorylation in human MiaPaCa2 cells 17689078
Insulin-like growth factor 1 receptor IC50 = 500.0 nM 6.3 Inhibition of human IGF1R kinase domain (M954 to C1367 residues) un-phosphorylat... -
Ebolavirus IC50 = 1000.0 nM 6.0 Antiviral activity against Ebolavirus Mayinga infected in African green monkey V... 29624387
Insulin-like growth factor 1 receptor IC50 = 1203.3 nM 5.92 Inhibition of IGF1R in bortezomib Resistant human RPMI-8226 cells assessed as re... 26254279
Unchecked IC50 = 2800.0 nM 5.55 Inhibition of 1R (unknown origin) 36324498
Unchecked IC50 = 3050.0 nM 5.52 Inhibition of Ebolavirus glycoprotein/matrix protein VP40 entry in human HeLa ce... 29624387
Insulin-like growth factor 1 receptor IC50 = 3163.3 nM 5.5 Inhibition of IGF1R in human ANBL-6 cells assessed as reduction of cell growth i... 26254279
Insulin-like growth factor 1 receptor IC50 = 3236.9 nM 5.49 Inhibition of IGF1R in human bortezomib-resistant ANBL6 cells assessed as reduct... 26254279
Insulin-like growth factor 1 receptor IC50 = 4240.6 nM 5.37 Inhibition of IGF1R in human U-266 cells assessed as reduction of cell growth in... 26254279
Insulin-like growth factor 1 receptor IC50 = 4678.4 nM 5.33 Inhibition of IGF1R in human RPMI-8226 cells assessed as reduction of cell growt... 26254279
Insulin-like growth factor 1 receptor IC50 = 10000.0 nM 5.0 Inhibition of IGF1R in Melphalan Resistant human RPMI-8226 cells assessed as red... 26254279

Literature References

PubMed DOI Target Context # Activities
26254279 10.18632/oncotarget.4214 Insulin-like growth factor 1 receptor 8
29624387 10.1021/acs.jmedchem.8b00035 Unchecked 4
- 10.6019/CHEMBL3885741 Insulin-like growth factor 1 receptor 3
17689078 10.1016/j.bmcl.2007.07.037 Insulin-like growth factor 1 receptor 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
29624387 10.1021/acs.jmedchem.8b00035 Ebolavirus 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
36324498 10.1039/d2md00139j Insulin-like growth factor 1 receptor 1
36324498 10.1039/d2md00139j Unchecked 1
38157838 10.1016/j.bmc.2023.117561 Unchecked 1
26254279 10.18632/oncotarget.4214 Macrophage colony-stimulating factor 1 receptor 1

Data from ChEMBL 36 via Core Engine