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Compound Detail

CHEMBL4160966

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CCN(CC)c1ccc2c(-c3ccccc3C(=O)O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)NCc7ccccc7)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)c3ccc(=[N+](CC)CC)cc-3oc2c1.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4160966
Phase Preclinical
Structure Type MOL
InChI Key GXTFLIZGEGBXJQ-LUALRIRMSA-N
Parent Compound CHEMBL4301454
Active Moiety CHEMBL4301454
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

971.4
MW (Da)
14.51
ALogP
5
HBA
1
HBD
74.8
PSA (Ų)
0.06
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C65H84ClN3O4
MW 1006.86
Aromatic Rings 3
Heavy Atoms 72
NP-Likeness 1.13

Activity Summary

EC50 6 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW-1736
CHEMBL614773
 EC50 6.57 6.57 270.0 1
A2780
CHEMBL614004
 EC50 6.5 6.5 320.0 1
MCF7
CHEMBL387
 EC50 6.44 6.44 360.0 1
NIH3T3
CHEMBL614822
 EC50 6.4 6.4 400.0 1
HT-29
CHEMBL384
 EC50 6.34 6.34 460.0 1
FaDu
CHEMBL612250
 EC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW-1736 EC50 = 270.0 nM 6.57 Cytotoxicity against human SW1736 cells after 96 hrs by SRB assay 29684707
A2780 EC50 = 320.0 nM 6.5 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 29684707
MCF7 EC50 = 360.0 nM 6.44 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 29684707
NIH3T3 EC50 = 400.0 nM 6.4 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 29684707
HT-29 EC50 = 460.0 nM 6.34 Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay 29684707
FaDu EC50 = 500.0 nM 6.3 Cytotoxicity against human FADU cells after 96 hrs by SRB assay 29684707

Literature References

PubMed DOI Target Context # Activities
29684707 10.1016/j.ejmech.2018.04.031 FaDu 1
29684707 10.1016/j.ejmech.2018.04.031 A2780 1
29684707 10.1016/j.ejmech.2018.04.031 HT-29 1
29684707 10.1016/j.ejmech.2018.04.031 MCF7 1
29684707 10.1016/j.ejmech.2018.04.031 NIH3T3 1
29684707 10.1016/j.ejmech.2018.04.031 SW-1736 1

Data from ChEMBL 36 via Core Engine