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Compound Detail

CHEMBL362087

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CN(C)CCN1Nc2c3ccccc3nc3c(C(=O)NCCCN(C)CCCNC(=O)c4ccc5c6c(c7ccccc7nc46)NN5CCN(C)C)ccc1c23
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL362087
Phase Preclinical
Structure Type MOL
InChI Key ZZJZHSITXLFMOZ-UHFFFAOYSA-N
6
Targets
13
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

754.0
MW (Da)
5.38
ALogP
11
HBA
4
HBD
124.2
PSA (Ų)
0.08
QED
3
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H51N11O2
MW 753.96
Aromatic Rings 6
Heavy Atoms 56
NP-Likeness -0.58

Activity Summary

IC50 13 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MKN-45
CHEMBL614354
 IC50 9.22 9.22 0.6 1
LoVo
CHEMBL614721
 IC50 8.96 6.9333 1.1 3
HT-29
CHEMBL384
 IC50 8.52 8.52 3.0 1
ADMET
CHEMBL612558
 IC50 8.36 7.8883 4.4 6
PC-3
CHEMBL390
 IC50 8.22 8.22 6.0 1
HCT-116
CHEMBL394
 IC50 7.72 7.72 19.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MKN-45 IC50 = 0.6 nM 9.22 Cytotoxicity against human MKN45 cancer cell line was determined after 144 hr 15456268
LoVo IC50 = 1.1 nM 8.96 Cytotoxicity against human LoVo cancer cell line was determined after 144 hr 15456268
HT-29 IC50 = 3.0 nM 8.52 Cytotoxicity is determined as the concentration required to inhibit the growth o... 15456268
ADMET IC50 = 4.4 nM 8.36 Cytotoxicity against human H460M cancer cell line was determined after 144 hr 15456268
PC-3 IC50 = 6.0 nM 8.22 Cytotoxicity against human PC3 cancer cell line was determined after 144 hr 15456268
ADMET IC50 = 6.8 nM 8.17 Cytotoxicity against human MKN45 cancer cell line was determined after 1 hr 15456268
ADMET IC50 = 7.2 nM 8.14 Cytotoxicity against human H460M cancer cell line was determined after 1 hr 15456268
ADMET IC50 = 12.0 nM 7.92 Cytotoxicity against human PC3 cancer cell line was determined after 1 hr 15456268
ADMET IC50 = 12.0 nM 7.92 Cytotoxicity against human HCT116 cancer cell line was determined after 1 hr 15456268
HCT-116 IC50 = 19.0 nM 7.72 Cytotoxicity against human HCT116 cancer cell line was determined after 144 hr 15456268
ADMET IC50 = 150.0 nM 6.82 Cytotoxicity against human LoVo cancer cell line was determined after 1 hr 15456268
LoVo IC50 = 400.0 nM 6.4 Cytotoxicity against doxorubicin resistant LoVo cell line was determined against... 15456268
LoVo IC50 = 3600.0 nM 5.44 Cytotoxicity against doxorubicin resistant LoVo cell line was determined against... 15456268

Literature References

PubMed DOI Target Context # Activities
15456268 10.1021/jm049706k ADMET 6
15456268 10.1021/jm049706k LoVo 5
15456268 10.1021/jm049706k SW-620 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 SNB-19 3
15456268 10.1021/jm049706k Nucleic Acid 3
15456268 10.1021/jm049706k NCI-H460 3
15456268 10.1021/jm049706k MOLT-4 3
15456268 10.1021/jm049706k Calf thymus DNA 1
15456268 10.1021/jm049706k HCT-116 1
15456268 10.1021/jm049706k PC-3 1
15456268 10.1021/jm049706k HT-29 1
15456268 10.1021/jm049706k MKN-45 1

Data from ChEMBL 36 via Core Engine