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Compound Detail

CHEMBL506862

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COc1cc(N2CCC(N3CCCCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL506862
Phase Preclinical
Structure Type MOL
InChI Key GYHFAWCGOCYIPE-UHFFFAOYSA-N
3
Targets
143
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

714.8
MW (Da)
8.20
ALogP
9
HBA
2
HBD
99.9
PSA (Ų)
0.15
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H40F2N8O2
MW 714.82
Aromatic Rings 6
Heavy Atoms 53
NP-Likeness -1.69

Activity Summary

IC50 143 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Insulin-like growth factor 1 receptor
CHEMBL1957
 IC50 8.7 8.06 2.0 2
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 6.89 6.89 130.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.6 6.0043 250.0 140

Pharmacokinetic Data

Parameter Value Units Species
AUC 239.0 ng.hr.mL-1 Mus musculus
CL 13.4 mL.min-1.kg-1 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 = 2.0 nM 8.7 Inhibition of GST-tagged IGF1R (957-1367) expressed in baculovirus by time-resol... 19101143
Insulin-like growth factor 1 receptor IC50 = 38.0 nM 7.42 Inhibition of human IGF1R autophosphorylation in transfected mouse NIH3T3 cells 19101143
Mitogen-activated protein kinase 14 IC50 = 130.0 nM 6.89 Inhibition of p38alpha 19101143
NON-PROTEIN TARGET IC50 = 250.0 nM 6.6 Cytotoxicity against human COLO205 cells assessed as cell growth inhibition afte... -
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Cytotoxicity against human ST486 cells after 3 days by InCell analyser assay -
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Cytotoxicity against human ARH77 cells after 3 days by InCell analyser assay -
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Cytotoxicity against human UACC257 cells after 3 days by InCell analyser assay -
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Cytotoxicity against human SCLC3 cells after 3 days by InCell analyser assay -
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Cytotoxicity against human Detroit 562 cells after 3 days by InCell analyser ass... -
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Cytotoxicity against human J82 cells after 3 days by InCell analyser assay -
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Cytotoxicity against human DK-MG cells after 3 days by InCell analyser assay -
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Cytotoxicity against human A498 cells after 3 days by InCell analyser assay -
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Cytotoxicity against human SKO007 cells after 3 days by InCell analyser assay -
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Cytotoxicity against human MJ cells after 3 days by InCell analyser assay -
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Cytotoxicity against human KPL1 cells after 3 days by InCell analyser assay -
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Cytotoxicity against human HOP92 cells after 3 days by InCell analyser assay -
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Cytotoxicity against human A7 cells after 3 days by InCell analyser assay -
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Cytotoxicity against human AGS cells after 3 days by InCell analyser assay -
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Cytotoxicity against human SK-MEL-28 cells after 3 days by InCell analyser assay -
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Cytotoxicity against human MV411 cells after 3 days by InCell analyser assay -

Literature References

PubMed DOI Target Context # Activities
19101143 10.1016/j.bmcl.2008.11.058 Insulin-like growth factor 1 receptor 2
19101143 10.1016/j.bmcl.2008.11.058 Mus musculus 2
19101143 10.1016/j.bmcl.2008.11.058 Mitogen-activated protein kinase 14 1

Data from ChEMBL 36 via Core Engine