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Compound Detail

CHEMBL5406658

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CCN1CCN(CCCOc2cc3nccc(Oc4c(F)cc(NC(=O)NN5C(=O)CSC5c5ccccc5F)cc4F)c3cc2OC)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5406658
Phase Preclinical
Structure Type MOL
InChI Key LQQIZWAHQKUWMO-UHFFFAOYSA-N
9
Targets
10
Activities
1
Assay Types
2
PK Parameters
11
Publications
0
Known Names

Molecular Properties

710.8
MW (Da)
6.17
ALogP
9
HBA
2
HBD
108.5
PSA (Ų)
0.17
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H37F3N6O5S
MW 710.78
Aromatic Rings 4
Heavy Atoms 50
NP-Likeness -1.13

Activity Summary

IC50 10 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BaF3
CHEMBL614524
 IC50 7.28 7.17 53.0 2
COLO 205
CHEMBL614561
 IC50 7.2 7.2 63.0 1
HT-29
CHEMBL384
 IC50 6.96 6.96 110.0 1
HCT-116
CHEMBL394
 IC50 6.85 6.85 140.0 1
EBC-1
CHEMBL4296411
 IC50 6.64 6.64 230.0 1
SNU-5
CHEMBL614934
 IC50 6.06 6.06 880.0 1
LoVo
CHEMBL614721
 IC50 5.89 5.89 1300.0 1
NCI-H1993
CHEMBL1075527
 IC50 5.64 5.64 2300.0 1
MKN-45
CHEMBL614354
 IC50 5.64 5.64 2300.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 13.3 mL.min-1.kg-1 Homo sapiens
T1/2 2.173 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BaF3 IC50 = 53.0 nM 7.28 Antiprolifertive activity against mouse BaF3 cells expressing TPR-MET assessed a... 35763868
COLO 205 IC50 = 63.0 nM 7.2 Anticancer activity against human COLO 205 cells assessed as cell growth inhibit... 35763868
BaF3 IC50 = 88.0 nM 7.06 Antiprolifertive activity against mouse BaF3 cells expressing TPR-RON assessed a... 35763868
HT-29 IC50 = 110.0 nM 6.96 Cytotoxicity against human HT-29 cells assessed as cell growth inhibition by MTT... 35763868
HCT-116 IC50 = 140.0 nM 6.85 Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition by M... 35763868
EBC-1 IC50 = 230.0 nM 6.64 Anticancer activity against human EBC-1 cells assessed as cell growth inhibition... 35763868
SNU-5 IC50 = 880.0 nM 6.06 Anticancer activity against human SNU-5 cells assessed as cell growth inhibition... 35763868
LoVo IC50 = 1300.0 nM 5.89 Anticancer activity against human LoVo cells assessed as cell growth inhibition ... 35763868
NCI-H1993 IC50 = 2300.0 nM 5.64 Anticancer activity against human NCI-H1993 cells assessed as cell growth inhibi... 35763868
MKN-45 IC50 = 2300.0 nM 5.64 Anticancer activity against human MKN-45 cells assessed as cell growth inhibitio... 35763868

Literature References

PubMed DOI Target Context # Activities
35763868 10.1016/j.ejmech.2022.114561 ADMET 3
35763868 10.1016/j.ejmech.2022.114561 BaF3 2
35763868 10.1016/j.ejmech.2022.114561 FHC 1
35763868 10.1016/j.ejmech.2022.114561 HT-29 1
35763868 10.1016/j.ejmech.2022.114561 HCT-116 1
35763868 10.1016/j.ejmech.2022.114561 EBC-1 1
35763868 10.1016/j.ejmech.2022.114561 NCI-H1993 1
35763868 10.1016/j.ejmech.2022.114561 COLO 205 1
35763868 10.1016/j.ejmech.2022.114561 LoVo 1
35763868 10.1016/j.ejmech.2022.114561 SNU-5 1
35763868 10.1016/j.ejmech.2022.114561 MKN-45 1

Data from ChEMBL 36 via Core Engine