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Compound Detail

CHEMBL4574593

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CCOc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C#N)c1C1CNC(=O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4574593
Phase Preclinical
Structure Type MOL
InChI Key IIEKNYURGTYVMT-PXYINDEMSA-N
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

439.9
MW (Da)
2.85
ALogP
8
HBA
2
HBD
131.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22ClN7O2
MW 439.91
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.62

Activity Summary

IC50 3 meas. best 9.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SU-DHL-6
CHEMBL4296496
 IC50 9.33 9.33 0.5 1
Pfeiffer
CHEMBL4296489
 IC50 8.77 8.58 1.7 2

Pharmacokinetic Data

Parameter Value Units Species
CL 11.67 mL.min-1.kg-1 Homo sapiens
Fu 0.23 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SU-DHL-6 IC50 = 0.47 nM 9.33 Cytotoxicity against human SUDHL6 cells assessed as reduction in cell viability ... 31749910
Pfeiffer IC50 = 1.7 nM 8.77 Cytotoxicity against human Pfeiffer cells assessed as reduction in cell viabilit... 31749910
Pfeiffer IC50 = 4.1 nM 8.39 Cytotoxicity against human Pfeiffer cells assessed as reduction in protein bindi... 31749910

Literature References

PubMed DOI Target Context # Activities
31749910 10.1021/acsmedchemlett.9b00334 ADMET 3
31749910 10.1021/acsmedchemlett.9b00334 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
31749910 10.1021/acsmedchemlett.9b00334 Pfeiffer 2
31749910 10.1021/acsmedchemlett.9b00334 SU-DHL-6 1

Data from ChEMBL 36 via Core Engine