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Compound Detail

CHEMBL5936500

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CCC(O)CC#Cc1c(C(=O)Nc2ccc(COC)cc2)c2c(N)ncnc2n1C1(C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5936500
Phase Preclinical
Structure Type MOL
InChI Key SFEFJKKAKQHUTH-UHFFFAOYSA-N
1
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
3.43
ALogP
7
HBA
3
HBD
115.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29N5O3
MW 447.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.29

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