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Compound Detail

CHEMBL6019135

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NCCCn1c([C@@H](Nc2ncnc3[nH]cc(Br)c23)C2CC2)nc2cccc(Cl)c2c1=O

Basic Information

ChEMBL ID CHEMBL6019135
Phase Preclinical
Structure Type MOL
InChI Key GWHTZAJWFQFBJO-KRWDZBQOSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

502.8
MW (Da)
4.00
ALogP
7
HBA
3
HBD
114.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21BrClN7O
MW 502.80
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.95

Activity Summary

IC50 3 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
IC50 8.22 8.22 6.0 1
Phosphatidylinositol 3-kinase regulatory subunit beta
CHEMBL4437
IC50 8.15 8.15 7.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
IC50 5.47 5.47 3400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Data from ChEMBL 36 via Core Engine