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Compound Detail

CHEMBL4755842

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Cc1cc(-c2ccn3nc(N)c(-c4cnn(C)c4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4755842
Phase Preclinical
Structure Type MOL
InChI Key FACINUDEPGDOCE-AWEZNQCLSA-N
4
Targets
7
Activities
1
Assay Types
2
PK Parameters
14
Publications
0
Known Names

Molecular Properties

427.5
MW (Da)
3.44
ALogP
7
HBA
1
HBD
94.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25N7O
MW 427.51
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.19

Activity Summary

IC50 7 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.54 7.615 2.9 4
Cytochrome P450 3A4
CHEMBL340
 IC50 6.35 6.35 450.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.62 5.62 2400.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.43 5.43 3700.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 21.67 mL.min-1.kg-1 Rattus norvegicus
CL 21.67 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 2.9 nM 8.54 Inhibition of recombinant N-terminal His-tagged full-length human PI3K p120gamma... 32865410
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 2.9 nM 8.54 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated fo... 34672584
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 200.0 nM 6.7 Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosph... 32865410
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 207.0 nM 6.68 Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells ... 34672584
Cytochrome P450 3A4 IC50 = 450.0 nM 6.35 Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incu... 32865410
Cytochrome P450 2C9 IC50 = 2400.0 nM 5.62 Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate inc... 32865410
Cytochrome P450 2C19 IC50 = 3700.0 nM 5.43 Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substra... 32865410

Literature References

PubMed DOI Target Context # Activities
32865410 10.1021/acs.jmedchem.0c01203 ADMET 4
34672584 10.1021/acs.jmedchem.1c01153 ADMET 3
32865410 10.1021/acs.jmedchem.0c01203 Cytochrome P450 3A4 2
32865410 10.1021/acs.jmedchem.0c01203 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
32865410 10.1021/acs.jmedchem.0c01203 Unchecked 2
34672584 10.1021/acs.jmedchem.1c01153 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
32865410 10.1021/acs.jmedchem.0c01203 Cytochrome P450 2C19 1
32865410 10.1021/acs.jmedchem.0c01203 PI3-kinase p110-alpha/p85-alpha 1
32865410 10.1021/acs.jmedchem.0c01203 PI3K p110 beta/p85 alpha 1
32865410 10.1021/acs.jmedchem.0c01203 PI3-kinase p110-delta/p85-alpha 1
32865410 10.1021/acs.jmedchem.0c01203 Cytochrome P450 1A2 1
32865410 10.1021/acs.jmedchem.0c01203 Cytochrome P450 2D6 1
32865410 10.1021/acs.jmedchem.0c01203 Cytochrome P450 2C9 1
34672584 10.1021/acs.jmedchem.1c01153 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine