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Compound Detail

CHEMBL4790907

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CC#Cc1sc2ncnc(O[C@H](Cc3ccccc3OCc3ccnc(-c4ccccc4OC)n3)C(=O)O)c2c1-c1ccc(OCCN2CCN(C)CC2)c(Cl)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4790907
Phase Preclinical
Structure Type MOL
InChI Key KKLUJIFABRRAHW-PSXMRANNSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

819.4
MW (Da)
7.44
ALogP
12
HBA
1
HBD
132.3
PSA (Ų)
0.10
QED
3
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H43ClN6O6S
MW 819.38
Aromatic Rings 6
Heavy Atoms 58
NP-Likeness -0.71

Activity Summary

IC50 1 meas. best 8.41
Ki 1 meas. best 10.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 10.96 10.96 0.0 1
NCI-H929
CHEMBL4296391
 IC50 8.41 8.41 3.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.011 nM 10.96 Inhibition of C-terminal TQ5WS-labelled QWAREIGAQLRRMADDLNAQY binding to human C... 33146521
NCI-H929 IC50 = 3.9 nM 8.41 Antiproliferative activity against human NCI-H929 cells assessed as reduction in... 33146521

Literature References

PubMed DOI Target Context # Activities
33146521 10.1021/acs.jmedchem.0c01234 NCI-H929 1
33146521 10.1021/acs.jmedchem.0c01234 Unchecked 1
33146521 10.1021/acs.jmedchem.0c01234 AMO1 1

Data from ChEMBL 36 via Core Engine