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Compound Detail

CHEMBL3216669

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CCN(CC)CCNC(=O)c1cccc2cc3cccc(I)c3nc12.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3216669
Phase Preclinical
Structure Type MOL
InChI Key YKTFXFOQTCQXJB-UHFFFAOYSA-N
Parent Compound CHEMBL1186259
Active Moiety CHEMBL1186259
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

447.3
MW (Da)
4.06
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.46
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 C20H24Cl2IN3O
MW 520.24
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.22

Activity Summary

IC50 10 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DLD-1
CHEMBL614285
 IC50 6.57 6.265 270.0 2
Jurkat
CHEMBL397
 IC50 6.4 6.31 400.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.38 6.1925 420.0 4
ADMET
CHEMBL612558
 IC50 6.16 6.105 690.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DLD-1 IC50 = 270.0 nM 6.57 Cytotoxicity against human DLD1 cells by Hoechst test 18656367
Jurkat IC50 = 400.0 nM 6.4 Cytotoxicity against human Jurkat cells by resazurin reduction test 18656367
NON-PROTEIN TARGET IC50 = 420.0 nM 6.38 Cytotoxicity against mouse B16F0 cells by Hoechst test 18656367
NON-PROTEIN TARGET IC50 = 600.0 nM 6.22 Cytotoxicity against mouse B16F0 cells by resazurin reduction test 18656367
Jurkat IC50 = 600.0 nM 6.22 Cytotoxicity against human Jurkat cells by Hoechst test 18656367
ADMET IC50 = 690.0 nM 6.16 Cytotoxicity against human fibroblast cells by Hoechst test 18656367
NON-PROTEIN TARGET IC50 = 760.0 nM 6.12 Cytotoxicity against human M4Beu cells by Hoechst test 18656367
NON-PROTEIN TARGET IC50 = 900.0 nM 6.05 Cytotoxicity against human M4Beu cells by resazurin reduction test 18656367
ADMET IC50 = 900.0 nM 6.05 Cytotoxicity against human fibroblast cells by resazurin reduction test 18656367
DLD-1 IC50 = 1100.0 nM 5.96 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 20
18656367 10.1016/j.bmc.2008.07.015 Liver 4
18656367 10.1016/j.bmc.2008.07.015 NON-PROTEIN TARGET 4
18656367 10.1016/j.bmc.2008.07.015 Brain 3
18656367 10.1016/j.bmc.2008.07.015 Muscle 3
18656367 10.1016/j.bmc.2008.07.015 Lung 3
18656367 10.1016/j.bmc.2008.07.015 Spleen 3
18656367 10.1016/j.bmc.2008.07.015 Kidney 3
18656367 10.1016/j.bmc.2008.07.015 Blood 3
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