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Compound Detail

CHEMBL1738841

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C[C@H]1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1ccnc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1738841
Phase Preclinical
Structure Type MOL
InChI Key GKQIKYWYJQQLLD-ZDUSSCGKSA-N
4
Targets
6
Activities
2
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

463.4
MW (Da)
3.89
ALogP
5
HBA
0
HBD
87.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16F3N3O4S
MW 463.44
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.14

Activity Summary

IC50 5 meas. best 9.52
Kd 1 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MEF
CHEMBL614342
 IC50 9.52 9.52 0.3 1
Insulin receptor
CHEMBL1981
 IC50 6.52 6.52 300.0 1
Insulin-like growth factor 1 receptor
CHEMBL1957
 IC50 6.3 6.26 500.0 2
Cytochrome P450 2C9
CHEMBL3397
 IC50 6.16 6.16 700.0 1
Insulin-like growth factor 1 receptor
CHEMBL1957
 Kd 5.77 5.77 1715.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 13234.0 ng.hr.mL-1 Mus musculus
Cmax 3217.24 nM Mus musculus
F 100.0 % Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MEF IC50 = 0.3 nM 9.52 Antiproliferative activity against mouse MEF cells transfected with human IGF1R ... 21441024
Insulin receptor IC50 = 300.0 nM 6.52 Inhibition of insulin receptor kinase 21441024
Insulin-like growth factor 1 receptor IC50 = 500.0 nM 6.3 Inhibition of IGF-induced autophosphosphorylation of GST-tagged human IGF1R expr... 21441024
Insulin-like growth factor 1 receptor IC50 = 600.0 nM 6.22 Inhibition of autophosphosphorylation of human IGF1R expressed in IGF1-stimulate... 21441024
Cytochrome P450 2C9 IC50 = 700.0 nM 6.16 Inhibition of CYP2C9 21441024
Insulin-like growth factor 1 receptor Kd = 1715.0 nM 5.77 IGF1R diphosphorilated was immobilized on a Biacore CM5 chip at 25 degrees C wit... -

Literature References

PubMed DOI Target Context # Activities
21441024 10.1016/j.bmcl.2011.03.003 Unchecked 5
- 10.6019/CHEMBL3885741 Insulin-like growth factor 1 receptor 3
21441024 10.1016/j.bmcl.2011.03.003 Insulin receptor 2
21441024 10.1016/j.bmcl.2011.03.003 Insulin-like growth factor 1 receptor 2
21441024 10.1016/j.bmcl.2011.03.003 Mus musculus 2
21441024 10.1016/j.bmcl.2011.03.003 Angiopoietin-1 receptor 1
21441024 10.1016/j.bmcl.2011.03.003 Plasma 1
21441024 10.1016/j.bmcl.2011.03.003 Cyclin-dependent kinase 4 1
21441024 10.1016/j.bmcl.2011.03.003 Glycogen synthase kinase-3 beta 1
21441024 10.1016/j.bmcl.2011.03.003 Aurora kinase B 1
21441024 10.1016/j.bmcl.2011.03.003 Serine/threonine-protein kinase PAK 3 1
21441024 10.1016/j.bmcl.2011.03.003 Serine/threonine-protein kinase PLK1 1
21441024 10.1016/j.bmcl.2011.03.003 Mitogen-activated protein kinase 10 1
21441024 10.1016/j.bmcl.2011.03.003 Cytochrome P450 1A2 1
21441024 10.1016/j.bmcl.2011.03.003 Focal adhesion kinase 1 1
21441024 10.1016/j.bmcl.2011.03.003 Cytochrome P450 3A4 1
21441024 10.1016/j.bmcl.2011.03.003 MEF 1
21441024 10.1016/j.bmcl.2011.03.003 No relevant target 1
21441024 10.1016/j.bmcl.2011.03.003 Cytochrome P450 2C9 1
21441024 10.1016/j.bmcl.2011.03.003 Cytochrome P450 2C19 1

Data from ChEMBL 36 via Core Engine