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Compound Detail

CHEMBL460164

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COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1OCCCN(C)CCO

Basic Information

ChEMBL ID CHEMBL460164
Phase Preclinical
Structure Type MOL
InChI Key QEMHSTOIAUCOQF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

553.1
MW (Da)
5.09
ALogP
10
HBA
2
HBD
108.5
PSA (Ų)
0.23
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29ClN6O3S
MW 553.09
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.63

Activity Summary

IC50 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Insulin-like growth factor 1 receptor
CHEMBL1957
IC50 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Insulin-like growth factor 1 receptor IC50 = 140.0 nM 6.85 Inhibition of GST-IGF1R 19041240

Literature References

PubMed DOI Target Context # Activities
19041240 10.1016/j.bmcl.2008.11.037 Insulin-like growth factor 1 receptor 1

Data from ChEMBL 36 via Core Engine