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Compound Detail

CHEMBL188103

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COc1ccc2c(c1)c(=O)c1c(NCCCN(C)CCCNc3ccc4c(=O)n(CCN(C)C)c(=O)n5c6ccc(OC)cc6c(=O)c3c45)ccc3c(=O)n(CCN(C)C)c(=O)n2c31
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL188103
Phase Preclinical
Structure Type MOL
InChI Key SIPTZEGMNNDWNF-UHFFFAOYSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

872.0
MW (Da)
2.82
ALogP
17
HBA
2
HBD
173.3
PSA (Ų)
0.07
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 C47H53N9O8
MW 872.00
Aromatic Rings 8
Heavy Atoms 64
NP-Likeness -0.47

Activity Summary

IC50 12 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 11.0 9.1129 0.0 7
HCT-116
CHEMBL394
 IC50 9.18 9.18 0.7 1
LoVo
CHEMBL614721
 IC50 9.02 8.57 0.9 2
PC-3
CHEMBL390
 IC50 8.92 8.92 1.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 0.01 nM 11.0 Cytotoxicity against human H460M cancer cell line was determined after 144 hr 15456268
ADMET IC50 = 0.05 nM 10.3 Cytotoxicity against human MKN45 cancer cell line was determined after 1 hr 15456268
ADMET IC50 = 0.06 nM 10.22 Cytotoxicity against human H460M cancer cell line was determined after 1 hr 15456268
HCT-116 IC50 = 0.66 nM 9.18 Cytotoxicity against human HCT116 cancer cell line was determined after 144 hr 15456268
ADMET IC50 = 0.85 nM 9.07 Cytotoxicity against human HCT116 cancer cell line was determined after 1 hr 15456268
LoVo IC50 = 0.95 nM 9.02 Cytotoxicity against human LoVo cancer cell line was determined after 144 hr 15456268
PC-3 IC50 = 1.2 nM 8.92 Cytotoxicity against human PC3 cancer cell line was determined after 144 hr 15456268
ADMET IC50 = 4.7 nM 8.33 Cytotoxicity against human PC3 cancer cell line was determined after 1 hr 15456268
LoVo IC50 = 7.6 nM 8.12 Cytotoxicity against doxorubicin resistant LoVo cell line was determined against... 15456268
ADMET IC50 = 18.0 nM 7.75 Cytotoxicity against human LoVo cancer cell line was determined after 1 hr 15456268
ADMET IC50 = 76.0 nM 7.12 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 SNB-19 3
15456268 10.1021/jm049706k Nucleic Acid 3
15456268 10.1021/jm049706k SW-620 3
15456268 10.1021/jm049706k NCI-H460 3
15456268 10.1021/jm049706k MOLT-4 3
15456268 10.1021/jm049706k MCF7 3
15456268 10.1021/jm049706k DU-145 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 HT-29 1
15456268 10.1021/jm049706k MKN-45 1
15456268 10.1021/jm049706k PC-3 1
15456268 10.1021/jm049706k HCT-116 1
15456268 10.1021/jm049706k Calf thymus DNA 1

Data from ChEMBL 36 via Core Engine