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Compound Detail

CHEMBL186004

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CN(C)CCn1c(=O)c2ccc(NCCCN(C)CCCNc3ccc4c(=O)n(CCN(C)C)c(=O)n5c6ccc([N+](=O)[O-])cc6c(=O)c3c45)c3c(=O)c4cc([N+](=O)[O-])ccc4n(c1=O)c23
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL186004
Phase Preclinical
Structure Type MOL
InChI Key BKKYJBOYEAHDGS-UHFFFAOYSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

901.9
MW (Da)
2.62
ALogP
19
HBA
2
HBD
241.2
PSA (Ų)
0.04
QED
2
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C45H47N11O10
MW 901.94
Aromatic Rings 8
Heavy Atoms 66
NP-Likeness -0.63

Activity Summary

IC50 12 meas. best 9.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 9.72 8.2771 0.2 7
MKN-45
CHEMBL614354
 IC50 9.54 9.54 0.3 1
HCT-116
CHEMBL394
 IC50 8.96 8.96 1.1 1
PC-3
CHEMBL390
 IC50 8.35 8.35 4.5 1
LoVo
CHEMBL614721
 IC50 8.12 7.645 7.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 0.19 nM 9.72 Cytotoxicity against human H460M cancer cell line was determined after 144 hr 15456268
MKN-45 IC50 = 0.29 nM 9.54 Cytotoxicity against human MKN45 cancer cell line was determined after 144 hr 15456268
ADMET IC50 = 0.93 nM 9.03 Cytotoxicity against human H460M cancer cell line was determined after 1 hr 15456268
HCT-116 IC50 = 1.1 nM 8.96 Cytotoxicity against human HCT116 cancer cell line was determined after 144 hr 15456268
ADMET IC50 = 1.3 nM 8.89 Cytotoxicity against human MKN45 cancer cell line was determined after 1 hr 15456268
ADMET IC50 = 2.9 nM 8.54 Cytotoxicity against human HCT116 cancer cell line was determined after 1 hr 15456268
PC-3 IC50 = 4.5 nM 8.35 Cytotoxicity against human PC3 cancer cell line was determined after 144 hr 15456268
LoVo IC50 = 7.6 nM 8.12 Cytotoxicity against human LoVo cancer cell line was determined after 144 hr 15456268
ADMET IC50 = 11.0 nM 7.96 Cytotoxicity against human PC3 cancer cell line was determined after 1 hr 15456268
ADMET IC50 = 42.0 nM 7.38 Cytotoxicity against human LoVo cancer cell line was determined after 1 hr 15456268
LoVo IC50 = 67.0 nM 7.17 Cytotoxicity against doxorubicin resistant LoVo cell line was determined against... 15456268
ADMET IC50 = 380.0 nM 6.42 Cytotoxicity against doxorubicin resistant LoVo cell line was determined against... 15456268

Literature References

PubMed DOI Target Context # Activities
15456268 10.1021/jm049706k ADMET 7
15456268 10.1021/jm049706k LoVo 4
15456268 10.1021/jm049706k Nucleic Acid 3
15456268 10.1021/jm049706k 786-0 3
15456268 10.1021/jm049706k OVCAR-4 3
15456268 10.1021/jm049706k Unchecked 3
15456268 10.1021/jm049706k SNB-19 3
15456268 10.1021/jm049706k SW-620 3
15456268 10.1021/jm049706k MCF7 3
15456268 10.1021/jm049706k NCI-H460 3
15456268 10.1021/jm049706k MOLT-4 3
15456268 10.1021/jm049706k DU-145 3
15456268 10.1021/jm049706k HCT-116 1
15456268 10.1021/jm049706k PC-3 1
15456268 10.1021/jm049706k MKN-45 1
15456268 10.1021/jm049706k HT-29 1
15456268 10.1021/jm049706k Calf thymus DNA 1

Data from ChEMBL 36 via Core Engine