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Compound Detail

CHEMBL6035624

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Cc1cc(NC(=O)c2c(C#CCC3(O)CCC3)n(C3(C)CC3)c3ncnc(N)c23)[nH]n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6035624
Phase Preclinical
Structure Type MOL
InChI Key KBHJOYQXMRWUFC-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
2.46
ALogP
7
HBA
4
HBD
134.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N7O2
MW 419.49
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.50

Activity Summary

IC50 6 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 10.0 0.1 4
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 8.07 8.07 8.5 1
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 6.84 6.84 146.0 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 = 0.1 nM 10.0 Measurement of RET Inhibitory Activity: To measure the inhibitory activity, firs... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 0.1 nM 10.0 Inhibitory Activity Assay: To measure the inhibitory activity, first, the compou... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 0.1 nM 10.0 Inhibitory Activity Assay: To measure the inhibitory activity, first, the compou... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 0.1 nM 10.0 Measurement of RET Inhibitory Activity (In Vitro): Regarding the conditions for ... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 8.5 nM 8.07 SRC Inhibitory Activity Measurement: Regarding the conditions for measurement of... -
Tyrosine-protein kinase Lck IC50 = 146.0 nM 6.84 LCK Inhibitory Activity Measurement: Regarding the conditions for measurement of... -

Data from ChEMBL 36 via Core Engine