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Compound Detail

CHEMBL1762178

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CC(=O)Nc1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1762178
Phase Preclinical
Structure Type MOL
InChI Key JXIZWVBNXZXRKO-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

452.5
MW (Da)
4.40
ALogP
5
HBA
1
HBD
82.6
PSA (Ų)
0.54
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 C20H19F3N4O3S
MW 452.46
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.26

Activity Summary

IC50 9 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Insulin-like growth factor 1 receptor
CHEMBL1957
 IC50 8.15 7.48 7.0 8
MEF
CHEMBL614342
 IC50 8.1 8.1 8.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Insulin-like growth factor 1 receptor IC50 = 7.0 nM 8.15 Inhibition of autophosphosphorylation of human IGF1R expressed in IGF1-stimulate... 21441024
Insulin-like growth factor 1 receptor IC50 = 7.0 nM 8.15 Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expr... 21441024
Insulin-like growth factor 1 receptor IC50 = 7.0 nM 8.15 Inhibition of autophosphosphorylation of human IGF1R expressed in IGF1-stimulate... 21441024
MEF IC50 = 8.0 nM 8.1 Antiproliferative activity against mouse MEF cells transfected with human IGF1R ... 21441024
Insulin-like growth factor 1 receptor IC50 = 28.0 nM 7.55 Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expr... 21441024
Insulin-like growth factor 1 receptor IC50 = 87.0 nM 7.06 Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expr... 21441024
Insulin-like growth factor 1 receptor IC50 = 98.0 nM 7.01 Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expr... 21441024
Insulin-like growth factor 1 receptor IC50 = 98.0 nM 7.01 Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expr... 21441024
Insulin-like growth factor 1 receptor IC50 = 175.0 nM 6.76 Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expr... 21441024

Literature References

PubMed DOI Target Context # Activities
21441024 10.1016/j.bmcl.2011.03.003 Insulin-like growth factor 1 receptor 8
- 10.6019/CHEMBL3301361 No relevant target 2
- 10.6019/CHEMBL3885741 Insulin-like growth factor 1 receptor 2
21441024 10.1016/j.bmcl.2011.03.003 MEF 1
21441024 10.1016/j.bmcl.2011.03.003 No relevant target 1

Data from ChEMBL 36 via Core Engine