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Compound Detail

CHEMBL4468931

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[2H]c1c(C)c(C2CCNCC2)cc(OC(C)C)c1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4468931
Phase Preclinical
Structure Type MOL
InChI Key VERWOWGGCGHDQE-FCFVPJCTSA-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 7.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H3122
CHEMBL4296475
 IC50 7.61 7.61 24.7 1
NCI-H2228
CHEMBL1075536
 IC50 7.01 7.01 98.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H3122 IC50 = 24.7 nM 7.61 Growth inhibition of human NCI-H3122 cells 31005443
NCI-H2228 IC50 = 98.5 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