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Compound Detail

CHEMBL3644680

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O=C(NCC#Cc1ccc2ncc3nc[nH]c3c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3644680
Phase Preclinical
Structure Type MOL
InChI Key AFLQIZVQTUSNSA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

470.4
MW (Da)
2.78
ALogP
6
HBA
2
HBD
105.6
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H16F2N6O2
MW 470.44
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.60

Activity Summary

IC50 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3-phosphoinositide-dependent protein kinase 1
CHEMBL2534
 IC50 9.0 9.0 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3-phosphoinositide-dependent protein kinase 1 IC50 = 1.0 nM 9.0 Kinase Assay: Recombinant human PDK1 enzyme (aa 52-556) linked at its N-terminal... -

Data from ChEMBL 36 via Core Engine