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Compound Detail

CHEMBL189214

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COc1ccc2c(c1)-c1nn(CCN(C)C)c3ccc(C(=O)NCCCN(C)CCCNC(=O)c4ccc5c6c(c7cc(OC)ccc7nc46)NN5CCN(C)C)c(c13)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL189214
Phase Preclinical
Structure Type MOL
InChI Key UJNPLDFSVDCNST-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

814.0
MW (Da)
5.62
ALogP
13
HBA
4
HBD
144.4
PSA (Ų)
0.06
QED
3
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C45H55N11O4
MW 814.01
Aromatic Rings 6
Heavy Atoms 60
NP-Likeness -0.77

Activity Summary

IC50 12 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 8.52 8.52 3.0 1
ADMET
CHEMBL612558
 IC50 8.37 7.1583 4.3 6
LoVo
CHEMBL614721
 IC50 8.29 7.415 5.1 2
MKN-45
CHEMBL614354
 IC50 7.89 7.89 13.0 1
PC-3
CHEMBL390
 IC50 7.41 7.41 39.0 1
HCT-116
CHEMBL394
 IC50 7.37 7.37 43.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 3.0 nM 8.52 Cytotoxicity is determined as the concentration required to inhibit the growth o... 15456268
ADMET IC50 = 4.3 nM 8.37 Cytotoxicity against human H460M cancer cell line was determined after 144 hr 15456268
LoVo IC50 = 5.1 nM 8.29 Cytotoxicity against human LoVo cancer cell line was determined after 144 hr 15456268
MKN-45 IC50 = 13.0 nM 7.89 Cytotoxicity against human MKN45 cancer cell line was determined after 144 hr 15456268
ADMET IC50 = 26.0 nM 7.58 Cytotoxicity against human H460M cancer cell line was determined after 1 hr 15456268
PC-3 IC50 = 39.0 nM 7.41 Cytotoxicity against human PC3 cancer cell line was determined after 144 hr 15456268
HCT-116 IC50 = 43.0 nM 7.37 Cytotoxicity against human HCT116 cancer cell line was determined after 144 hr 15456268
ADMET IC50 = 51.0 nM 7.29 Cytotoxicity against human MKN45 cancer cell line was determined after 1 hr 15456268
ADMET IC50 = 53.0 nM 7.28 Cytotoxicity against human LoVo cancer cell line was determined after 1 hr 15456268
ADMET IC50 = 120.0 nM 6.92 Cytotoxicity against human HCT116 cancer cell line was determined after 1 hr 15456268
LoVo IC50 = 290.0 nM 6.54 Cytotoxicity against doxorubicin resistant LoVo cell line was determined against... 15456268
ADMET IC50 = 3100.0 nM 5.51 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 786-0 3
15456268 10.1021/jm049706k OVCAR-4 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 Unchecked 3
15456268 10.1021/jm049706k Nucleic Acid 3
15456268 10.1021/jm049706k MCF7 3
15456268 10.1021/jm049706k DU-145 3
15456268 10.1021/jm049706k SNB-19 3
15456268 10.1021/jm049706k MKN-45 1
15456268 10.1021/jm049706k PC-3 1
15456268 10.1021/jm049706k HT-29 1
15456268 10.1021/jm049706k HCT-116 1
15456268 10.1021/jm049706k Calf thymus DNA 1

Data from ChEMBL 36 via Core Engine