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Compound Detail

CHEMBL456779

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CCN(CC)CCNC(=O)c1cccc2c(=O)c3cc(I)ccc3[nH]c12.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL456779
Phase Preclinical
Structure Type MOL
InChI Key UCFZNYDVCSPDJW-UHFFFAOYSA-N
Parent Compound CHEMBL1186273
Active Moiety CHEMBL1186273
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
13
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 -1.31

Activity Summary

IC50 10 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 6.06 5.805 880.0 2
ADMET
CHEMBL612558
 IC50 5.51 5.445 3100.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.43 5.3925 3700.0 4
DLD-1
CHEMBL614285
 IC50 5.41 5.34 3900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 880.0 nM 6.06 Cytotoxicity against human Jurkat cells by Hoechst test 18656367
Jurkat IC50 = 2800.0 nM 5.55 Cytotoxicity against human Jurkat cells by resazurin reduction test 18656367
ADMET IC50 = 3100.0 nM 5.51 Cytotoxicity against human fibroblast cells by Hoechst test 18656367
NON-PROTEIN TARGET IC50 = 3700.0 nM 5.43 Cytotoxicity against mouse B16F0 cells by Hoechst test 18656367
NON-PROTEIN TARGET IC50 = 3800.0 nM 5.42 Cytotoxicity against human M4Beu cells by Hoechst test 18656367
DLD-1 IC50 = 3900.0 nM 5.41 Cytotoxicity against human DLD1 cells by Hoechst test 18656367
NON-PROTEIN TARGET IC50 = 4100.0 nM 5.39 Cytotoxicity against mouse B16F0 cells by resazurin reduction test 18656367
ADMET IC50 = 4200.0 nM 5.38 Cytotoxicity against human fibroblast cells by resazurin reduction test 18656367
NON-PROTEIN TARGET IC50 = 4700.0 nM 5.33 Cytotoxicity against human M4Beu cells by resazurin reduction test 18656367
DLD-1 IC50 = 5400.0 nM 5.27 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 Muscle 4
18656367 10.1016/j.bmc.2008.07.015 Lung 4
18656367 10.1016/j.bmc.2008.07.015 Spleen 4
18656367 10.1016/j.bmc.2008.07.015 Kidney 4
18656367 10.1016/j.bmc.2008.07.015 Blood 4
18656367 10.1016/j.bmc.2008.07.015 Brain 4
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 Unchecked 2
18656367 10.1016/j.bmc.2008.07.015 No relevant target 1

Data from ChEMBL 36 via Core Engine