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Compound Detail

CHEMBL4776083

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Cc1cnccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4776083
Phase Preclinical
Structure Type MOL
InChI Key AICMIYUBSKBZKC-KXQOOQHDSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

860.4
MW (Da)
8.57
ALogP
12
HBA
1
HBD
135.9
PSA (Ų)
0.11
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 C46H43ClFN7O5S
MW 860.41
Aromatic Rings 7
Heavy Atoms 61
NP-Likeness -1.02

Activity Summary

IC50 1 meas. best 8.46
Ki 1 meas. best 10.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 10.47 10.47 0.0 1
NCI-H929
CHEMBL4296391
 IC50 8.46 8.46 3.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.034 nM 10.47 Inhibition of C-terminal TQ5WS-labelled QWAREIGAQLRRMADDLNAQY binding to human C... 33146521
NCI-H929 IC50 = 3.5 nM 8.46 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