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Compound Detail

CHEMBL4753960

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Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnc(N5CCOCC5)n4)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4753960
Phase Preclinical
Structure Type MOL
InChI Key WVHKLSAUSXZULJ-MGBGTMOVSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

844.4
MW (Da)
6.63
ALogP
14
HBA
1
HBD
148.6
PSA (Ų)
0.12
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 C42H43ClFN7O7S
MW 844.37
Aromatic Rings 6
Heavy Atoms 59
NP-Likeness -1.11

Activity Summary

IC50 1 meas. best 8.51
Ki 1 meas. best 9.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.89 9.89 0.1 1
NCI-H929
CHEMBL4296391
 IC50 8.51 8.51 3.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.13 nM 9.89 Inhibition of C-terminal TQ5WS-labelled QWAREIGAQLRRMADDLNAQY binding to human C... 33146521
NCI-H929 IC50 = 3.1 nM 8.51 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 AMO1 4
33146521 10.1021/acs.jmedchem.0c01234 NCI-H929 1
33146521 10.1021/acs.jmedchem.0c01234 Unchecked 1

Data from ChEMBL 36 via Core Engine