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Compound Detail

CHEMBL3217118

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CCN(CC)CCNC(=O)c1cc(I)cc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3217118
Phase Preclinical
Structure Type MOL
InChI Key AVIDBBXIQNHTRH-UHFFFAOYSA-N
Parent Compound CHEMBL1186252
Active Moiety CHEMBL1186252
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
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 -1.58

Activity Summary

IC50 10 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 6.14 6.05 720.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.09 5.8875 810.0 4
ADMET
CHEMBL612558
 IC50 5.72 5.71 1900.0 2
DLD-1
CHEMBL614285
 IC50 5.6 5.57 2500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 720.0 nM 6.14 Cytotoxicity against human Jurkat cells by resazurin reduction test 18656367
NON-PROTEIN TARGET IC50 = 810.0 nM 6.09 Cytotoxicity against mouse B16F0 cells by resazurin reduction test 18656367
NON-PROTEIN TARGET IC50 = 950.0 nM 6.02 Cytotoxicity against mouse B16F0 cells by Hoechst test 18656367
Jurkat IC50 = 1100.0 nM 5.96 Cytotoxicity against human Jurkat cells by Hoechst test 18656367
NON-PROTEIN TARGET IC50 = 1900.0 nM 5.72 Cytotoxicity against human M4Beu cells by resazurin reduction test 18656367
NON-PROTEIN TARGET IC50 = 1900.0 nM 5.72 Cytotoxicity against human M4Beu cells by Hoechst test 18656367
ADMET IC50 = 1900.0 nM 5.72 Cytotoxicity against human fibroblast cells by Hoechst test 18656367
ADMET IC50 = 2000.0 nM 5.7 Cytotoxicity against human fibroblast cells by resazurin reduction test 18656367
DLD-1 IC50 = 2500.0 nM 5.6 Cytotoxicity against human DLD1 cells by Hoechst test 18656367
DLD-1 IC50 = 2900.0 nM 5.54 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 NON-PROTEIN TARGET 4
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 ADMET 2

Data from ChEMBL 36 via Core Engine