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Compound Detail

CHEMBL3330650

GDC-0623
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O=C(NOCCO)c1ccc2cncn2c1Nc1ccc(I)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3330650
Name GDC-0623
Phase Preclinical
Structure Type MOL
InChI Key RFWVETIZUQEJEF-UHFFFAOYSA-N
3
Targets
3
Activities
2
Assay Types
9
PK Parameters
20
Publications
0
Known Names

Molecular Properties

456.2
MW (Da)
2.48
ALogP
6
HBA
3
HBD
87.9
PSA (Ų)
0.30
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14FIN4O3
MW 456.22
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.58

Activity Summary

EC50 2 meas. best 8.4
IC50 1 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-375
CHEMBL613859
 EC50 8.4 8.4 4.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 7.29 7.29 51.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.36 5.36 4400.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 14.0 mL.min-1.kg-1 Homo sapiens
CL 38.0 mL.min-1.kg-1 Rattus norvegicus
CL 64.0 mL.min-1.kg-1 Mus musculus
CL 12.0 mL.min-1.kg-1 Canis lupus familiaris
CL 30.0 mL.min-1.kg-1 Macaca fascicularis
CL 13.2 mL.min-1.kg-1 Rattus norvegicus
CL 1320.0 mL.min-1.kg-1 Rattus norvegicus
F 100.0 % Rattus norvegicus
T1/2 1.7 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-375 EC50 = 4.0 nM 8.4 Antiproliferative activity against human A375 cells assessed as inhibition of ce... 25193232
NON-PROTEIN TARGET EC50 = 51.0 nM 7.29 Antiproliferative activity against human HCT116 cells assessed as inhibition of ... 25193232
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 4400.0 nM 5.36 Inhibition of human ERG by patch clamp assay 25193232

Literature References

PubMed DOI Target Context # Activities
25193232 10.1016/j.bmcl.2014.08.008 Rattus norvegicus 6
25193232 10.1016/j.bmcl.2014.08.008 Plasma 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
25193232 10.1016/j.bmcl.2014.08.008 Liver microsome 3
25193232 10.1016/j.bmcl.2014.08.008 No relevant target 3
25193232 10.1016/j.bmcl.2014.08.008 MDCK 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
25193232 10.1016/j.bmcl.2014.08.008 Cytochrome P450 3A4 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/EOS300108 HepG2 1
25193232 10.1016/j.bmcl.2014.08.008 NON-PROTEIN TARGET 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
25193232 10.1016/j.bmcl.2014.08.008 Voltage-gated inwardly rectifying potassium channel KCNH2 1
25193232 10.1016/j.bmcl.2014.08.008 ADMET 1
25193232 10.1016/j.bmcl.2014.08.008 Liver 1
25193232 10.1016/j.bmcl.2014.08.008 A-375 1
25193232 10.1016/j.bmcl.2014.08.008 Cytochrome P450 2C9 1
25193232 10.1016/j.bmcl.2014.08.008 Cytochrome P450 2C19 1
25193232 10.1016/j.bmcl.2014.08.008 Cytochrome P450 2D6 1
25193232 10.1016/j.bmcl.2014.08.008 Cytochrome P450 1A2 1

Data from ChEMBL 36 via Core Engine