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Compound Detail

CHEMBL4542506

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[2H]c1ccc(Nc2nc(Nc3cc(C)c(C4CCNCC4)cc3OC(C)C)ncc2Cl)c(S(=O)(=O)C(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4542506
Phase Preclinical
Structure Type MOL
InChI Key VERWOWGGCGHDQE-WHRKIXHSSA-N
Parent Compound CHEMBL2403108
Active Moiety CHEMBL2403108
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

558.1
MW (Da)
6.36
ALogP
8
HBA
3
HBD
105.2
PSA (Ų)
0.28
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H36ClN5O3S
MW 559.15
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.18

Activity Summary

IC50 2 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H3122
CHEMBL4296475
 IC50 7.54 7.54 28.5 1
NCI-H2228
CHEMBL1075536
 IC50 7.01 7.01 97.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H3122 IC50 = 28.5 nM 7.54 Growth inhibition of human NCI-H3122 cells 31005443
NCI-H2228 IC50 = 97.0 nM 7.01 Growth inhibition of human NCI-H2228 cells 31005443

Literature References

PubMed DOI Target Context # Activities
31005443 10.1016/j.bmcl.2019.04.012 NCI-H2228 1
31005443 10.1016/j.bmcl.2019.04.012 NCI-H3122 1

Data from ChEMBL 36 via Core Engine