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Compound Detail

CHEMBL4796848

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Cc1c(-c2c(-c3ccc(F)cc3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnc(-c5ccncc5)n4)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4796848
Phase Preclinical
Structure Type MOL
InChI Key FZBSDULUUJEEHI-DIPNUNPCSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

846.4
MW (Da)
8.26
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 C45H41ClFN7O5S
MW 846.38
Aromatic Rings 7
Heavy Atoms 60
NP-Likeness -1.09

Activity Summary

IC50 1 meas. best 8.43
Ki 1 meas. best 10.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 10.44 10.44 0.0 1
NCI-H929
CHEMBL4296391
 IC50 8.43 8.43 3.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.036 nM 10.44 Inhibition of C-terminal TQ5WS-labelled QWAREIGAQLRRMADDLNAQY binding to human C... 33146521
NCI-H929 IC50 = 3.7 nM 8.43 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

Data from ChEMBL 36 via Core Engine