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Compound Detail

CHEMBL4160690

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CCN(CC)c1ccc2c(-c3ccccc3C(=O)O[C@H]3CC[C@]4(C)[C@H]5C(=O)C=C6[C@@H]7C[C@@](C)(C(=O)NCc8ccccc8)CC[C@]7(C)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 CHEMBL4160690
Phase Preclinical
Structure Type MOL
InChI Key JKNLJHWOCJAONA-XXADXEOPSA-N
Parent Compound CHEMBL4300108
Active Moiety CHEMBL4300108
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

985.4
MW (Da)
13.69
ALogP
6
HBA
1
HBD
91.9
PSA (Ų)
0.08
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 C65H82ClN3O5
MW 1020.84
Aromatic Rings 3
Heavy Atoms 73
NP-Likeness 1.15

Activity Summary

EC50 6 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 EC50 7.7 7.7 20.0 1
MCF7
CHEMBL387
 EC50 7.4 7.4 40.0 1
SW-1736
CHEMBL614773
 EC50 7.4 7.4 40.0 1
HT-29
CHEMBL384
 EC50 7.22 7.22 60.0 1
FaDu
CHEMBL612250
 EC50 7.22 7.22 60.0 1
NIH3T3
CHEMBL614822
 EC50 7.1 7.1 80.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 EC50 = 20.0 nM 7.7 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 29684707
MCF7 EC50 = 40.0 nM 7.4 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 29684707
SW-1736 EC50 = 40.0 nM 7.4 Cytotoxicity against human SW1736 cells after 96 hrs by SRB assay 29684707
FaDu EC50 = 60.0 nM 7.22 Cytotoxicity against human FADU cells after 96 hrs by SRB assay 29684707
HT-29 EC50 = 60.0 nM 7.22 Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay 29684707
NIH3T3 EC50 = 80.0 nM 7.1 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 29684707

Literature References

PubMed DOI Target Context # Activities
29684707 10.1016/j.ejmech.2018.04.031 A2780 3
29684707 10.1016/j.ejmech.2018.04.031 ADMET 2
29684707 10.1016/j.ejmech.2018.04.031 FaDu 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