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Compound Detail

CHEMBL5913548

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COCc1ccc(NC(=O)c2c(C#Cc3cnc4cccnn34)n(C3(C)CC3)c3ncnc(N)c23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5913548
Phase Preclinical
Structure Type MOL
InChI Key NAHBRICOVOIKTM-UHFFFAOYSA-N
1
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

492.5
MW (Da)
3.36
ALogP
9
HBA
2
HBD
125.2
PSA (Ų)
0.36
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H24N8O2
MW 492.54
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.05

Activity Summary

IC50 9 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 10.0 9.5067 0.1 9

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 0.1 nM 10.0 Measurement of Inhibitory Activity Against RET (In Vitro): Regarding the conditi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 0.1 nM 10.0 Measurement of Inhibitory Activity Against RET (In Vitro): Regarding the conditi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 0.1 nM 10.0 Measurement of Inhibitory Activity Against RET (In Vitro): Regarding the conditi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 0.3 nM 9.52 Inhibitory Activity Against Resistance Mutation of RET (In Vitro): Regarding the... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 0.3 nM 9.52 Measurement of Inhibitory Activity Against RET (V804L, V804M): Regarding the con... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 0.3 nM 9.52 Measurement of Inhibitory Activity Against RET (In Vitro): Regarding the conditi... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 1.0 nM 9.0 Measurement of Inhibitory Activity Against RET (V804M): RET (V804M) (i.e., RET w... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 1.0 nM 9.0 Measurement of Inhibitory Activity Against RET (V804L, V804M): Regarding the con... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 1.0 nM 9.0 Measurement of Inhibitory Activity Against RET (In Vitro): Regarding the conditi... -

Data from ChEMBL 36 via Core Engine