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

CHEMBL1203974

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)c1cc(I)cc2c(=O)c3ccccc3[nH]c12.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1203974
Phase Preclinical
Structure Type MOL
InChI Key XSQGCJIJJYUWRV-UHFFFAOYSA-N
Parent Compound CHEMBL456339
Active Moiety CHEMBL456339
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

463.3
MW (Da)
3.36
ALogP
3
HBA
2
HBD
65.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23ClIN3O2
MW 499.78
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.12

Activity Summary

IC50 10 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 5.85 5.835 1400.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.82 5.635 1500.0 4
ADMET
CHEMBL612558
 IC50 5.75 5.59 1800.0 2
DLD-1
CHEMBL614285
 IC50 5.66 5.585 2200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 1400.0 nM 5.85 Cytotoxicity against human Jurkat cells by Hoechst test 18656367
Jurkat IC50 = 1500.0 nM 5.82 Cytotoxicity against human Jurkat cells by resazurin reduction test 18656367
NON-PROTEIN TARGET IC50 = 1500.0 nM 5.82 Cytotoxicity against mouse B16F0 cells by Hoechst test 18656367
NON-PROTEIN TARGET IC50 = 1600.0 nM 5.8 Cytotoxicity against mouse B16F0 cells by resazurin reduction test 18656367
ADMET IC50 = 1800.0 nM 5.75 Cytotoxicity against human fibroblast cells by Hoechst test 18656367
DLD-1 IC50 = 2200.0 nM 5.66 Cytotoxicity against human DLD1 cells by Hoechst test 18656367
DLD-1 IC50 = 3100.0 nM 5.51 Cytotoxicity against human DLD1 cells by resazurin reduction test 18656367
NON-PROTEIN TARGET IC50 = 3500.0 nM 5.46 Cytotoxicity against human M4Beu cells by resazurin reduction test 18656367
NON-PROTEIN TARGET IC50 = 3500.0 nM 5.46 Cytotoxicity against human M4Beu cells by Hoechst test 18656367
ADMET IC50 = 3700.0 nM 5.43 Cytotoxicity against human fibroblast 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