Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3216037

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCN(CC)CCNC(=O)c1c2cc(I)ccc2nc2ccc(I)cc12.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3216037
Phase Preclinical
Structure Type MOL
InChI Key HMZSBGZPERKUEI-UHFFFAOYSA-N
Parent Compound CHEMBL1185950
Active Moiety CHEMBL1185950
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

573.2
MW (Da)
4.67
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23Cl2I2N3O
MW 646.14
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.30

Activity Summary

IC50 10 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 5.41 5.29 3900.0 2
DLD-1
CHEMBL614285
 IC50 5.37 5.325 4300.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.25 4.965 5600.0 4
Jurkat
CHEMBL397
 IC50 5.2 5.16 6300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 3900.0 nM 5.41 Cytotoxicity against human fibroblast cells by Hoechst test 18656367
DLD-1 IC50 = 4300.0 nM 5.37 Cytotoxicity against human DLD1 cells by Hoechst test 18656367
DLD-1 IC50 = 5300.0 nM 5.28 Cytotoxicity against human DLD1 cells by resazurin reduction test 18656367
NON-PROTEIN TARGET IC50 = 5600.0 nM 5.25 Cytotoxicity against human M4Beu cells by Hoechst test 18656367
NON-PROTEIN TARGET IC50 = 5900.0 nM 5.23 Cytotoxicity against human M4Beu cells by resazurin reduction test 18656367
Jurkat IC50 = 6300.0 nM 5.2 Cytotoxicity against human Jurkat cells by resazurin reduction test 18656367
ADMET IC50 = 6700.0 nM 5.17 Cytotoxicity against human fibroblast cells by resazurin reduction test 18656367
Jurkat IC50 = 7500.0 nM 5.12 Cytotoxicity against human Jurkat cells by Hoechst test 18656367
NON-PROTEIN TARGET IC50 = 20000.0 nM 4.7 Cytotoxicity against mouse B16F0 cells by resazurin reduction test 18656367
NON-PROTEIN TARGET IC50 = 21000.0 nM 4.68 Cytotoxicity against mouse B16F0 cells by Hoechst 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