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Compound Detail

CHEMBL3217119

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CCN(CC)CCNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3cc(I)ccc3nc12.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3217119
Phase Preclinical
Structure Type MOL
InChI Key SJTOLDCIHBCJTC-UHFFFAOYSA-N
Parent Compound CHEMBL1186272
Active Moiety CHEMBL1186272
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

661.6
MW (Da)
5.19
ALogP
7
HBA
3
HBD
112.7
PSA (Ų)
0.15
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H34Cl2IN5O4S
MW 734.49
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.68

Activity Summary

IC50 10 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 6.43 6.24 370.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.21 6.075 610.0 4
ADMET
CHEMBL612558
 IC50 6.0 5.925 1000.0 2
DLD-1
CHEMBL614285
 IC50 5.92 5.845 1200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 370.0 nM 6.43 Cytotoxicity against human Jurkat cells by Hoechst test 18656367
NON-PROTEIN TARGET IC50 = 610.0 nM 6.21 Cytotoxicity against human M4Beu cells by resazurin reduction test 18656367
NON-PROTEIN TARGET IC50 = 650.0 nM 6.19 Cytotoxicity against human M4Beu cells by Hoechst test 18656367
Jurkat IC50 = 890.0 nM 6.05 Cytotoxicity against human Jurkat cells by resazurin reduction test 18656367
NON-PROTEIN TARGET IC50 = 980.0 nM 6.01 Cytotoxicity against mouse B16F0 cells by Hoechst test 18656367
ADMET IC50 = 1000.0 nM 6.0 Cytotoxicity against human fibroblast cells by Hoechst test 18656367
DLD-1 IC50 = 1200.0 nM 5.92 Cytotoxicity against human DLD1 cells by Hoechst test 18656367
NON-PROTEIN TARGET IC50 = 1300.0 nM 5.89 Cytotoxicity against mouse B16F0 cells by resazurin reduction test 18656367
ADMET IC50 = 1400.0 nM 5.85 Cytotoxicity against human fibroblast cells by resazurin reduction test 18656367
DLD-1 IC50 = 1700.0 nM 5.77 Cytotoxicity against human DLD1 cells by resazurin reduction test 18656367

Literature References

PubMed DOI Target Context # Activities
18656367 10.1016/j.bmc.2008.07.015 ADMET 21
18656367 10.1016/j.bmc.2008.07.015 Liver 5
18656367 10.1016/j.bmc.2008.07.015 Spleen 5
18656367 10.1016/j.bmc.2008.07.015 Kidney 5
18656367 10.1016/j.bmc.2008.07.015 Lung 4
18656367 10.1016/j.bmc.2008.07.015 NON-PROTEIN TARGET 4
18656367 10.1016/j.bmc.2008.07.015 Muscle 3
18656367 10.1016/j.bmc.2008.07.015 Blood 3
18656367 10.1016/j.bmc.2008.07.015 Brain 2
18656367 10.1016/j.bmc.2008.07.015 DLD-1 2
18656367 10.1016/j.bmc.2008.07.015 Jurkat 2
18656367 10.1016/j.bmc.2008.07.015 Unchecked 2
18656367 10.1016/j.bmc.2008.07.015 No relevant target 1

Data from ChEMBL 36 via Core Engine