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Compound Detail

CHEMBL5901100

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Cc1cc(NC(=O)c2cn(C3CC4CCC3C4)c3ncnc(N)c23)n[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5901100
Phase Preclinical
Structure Type MOL
InChI Key XFVXNAQMQOCOEI-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
2.66
ALogP
6
HBA
3
HBD
114.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21N7O
MW 351.41
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.86

Activity Summary

IC50 6 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 9.4 9.4 0.4 4
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 7.55 7.55 28.4 1
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 5.92 5.92 1212.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 0.4 nM 9.4 Measurement of RET Inhibitory Activity: To measure the inhibitory activity, firs... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 0.4 nM 9.4 Inhibitory Activity Assay: To measure the inhibitory activity, first, the compou... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 0.4 nM 9.4 Inhibitory Activity Assay: To measure the inhibitory activity, first, the compou... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 0.4 nM 9.4 Measurement of RET Inhibitory Activity (In Vitro): Regarding the conditions for ... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 28.4 nM 7.55 SRC Inhibitory Activity Measurement: Regarding the conditions for measurement of... -
Tyrosine-protein kinase Lck IC50 = 1212.0 nM 5.92 LCK Inhibitory Activity Measurement: Regarding the conditions for measurement of... -

Data from ChEMBL 36 via Core Engine