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Compound Detail

CHEMBL4160194

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COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5cccc(NC(=O)OC(C)(C)C)c5)nn4)c3CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4160194
Phase Preclinical
Structure Type MOL
InChI Key CQXCBBKEESSYRU-XHRVAWMXSA-N
13
Targets
13
Activities
1
Assay Types
3
PK Parameters
19
Publications
0
Known Names

Molecular Properties

629.8
MW (Da)
7.24
ALogP
8
HBA
2
HBD
124.4
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H47N5O5
MW 629.80
Aromatic Rings 3
Heavy Atoms 46
NP-Likeness -0.22

Activity Summary

IC50 13 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 6.22 6.22 600.0 1
MDA-MB-231
CHEMBL400
 IC50 6.16 6.16 700.0 1
MCF7
CHEMBL387
 IC50 6.1 6.1 800.0 1
PC-3
CHEMBL390
 IC50 6.05 6.05 900.0 1
NCI/ADR-RES
CHEMBL613829
 IC50 6.05 6.05 900.0 1
SK-BR-3
CHEMBL613834
 IC50 6.05 6.05 900.0 1
HCT-116
CHEMBL394
 IC50 6.0 6.0 1000.0 1
Unchecked
CHEMBL612545
 IC50 5.96 5.96 1100.0 1
SK-OV-3
CHEMBL614925
 IC50 5.92 5.92 1200.0 1
A549
CHEMBL392
 IC50 5.89 5.89 1300.0 1
U-251
CHEMBL615022
 IC50 5.75 5.75 1800.0 1
HFF
CHEMBL614071
 IC50 5.27 5.27 5400.0 1
L02
CHEMBL4296457
 IC50 5.11 5.11 7800.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.758 hr Mus musculus
T1/2 2.187 hr Rattus norvegicus
T1/2 1.155 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 600.0 nM 6.22 Cytotoxicity against human LNCAP cells assessed as reduction in cell viability a... 28759877
MDA-MB-231 IC50 = 700.0 nM 6.16 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 28759877
MCF7 IC50 = 800.0 nM 6.1 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 28759877
PC-3 IC50 = 900.0 nM 6.05 Cytotoxicity against human PC3 cells assessed as reduction in cell viability aft... 28759877
SK-BR-3 IC50 = 900.0 nM 6.05 Cytotoxicity against human SKBR3 cells assessed as reduction in cell viability a... 28759877
NCI/ADR-RES IC50 = 900.0 nM 6.05 Growth inhibition of human MCF7/ADR cells after 72 hrs by MTT assay 28759877
HCT-116 IC50 = 1000.0 nM 6.0 Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... 28759877
Unchecked IC50 = 1100.0 nM 5.96 Cytotoxicity against human SMCC7721 cells assessed as reduction in cell viabilit... 28759877
SK-OV-3 IC50 = 1200.0 nM 5.92 Cytotoxicity against human SKOV3 cells assessed as reduction in cell viability a... 28759877
A549 IC50 = 1300.0 nM 5.89 Cytotoxicity against human A549 cells assessed as reduction in cell viability af... 28759877
U-251 IC50 = 1800.0 nM 5.75 Cytotoxicity against human U251 cells assessed as reduction in cell viability af... 28759877
HFF IC50 = 5400.0 nM 5.27 Cytotoxicity against HFF cells assessed as reduction in cell viability after 72 ... 28759877
L02 IC50 = 7800.0 nM 5.11 Cytotoxicity against human HL7702 cells assessed as reduction in cell viability ... 28759877

Literature References

PubMed DOI Target Context # Activities
28759877 10.1016/j.ejmech.2017.07.049 ADMET 21
28759877 10.1016/j.ejmech.2017.07.049 Unchecked 14
28759877 10.1016/j.ejmech.2017.07.049 MDA-MB-231 12
28759877 10.1016/j.ejmech.2017.07.049 NCI/ADR-RES 3
28759877 10.1016/j.ejmech.2017.07.049 A549 2
28759877 10.1016/j.ejmech.2017.07.049 HCT-116 1
29153424 10.1016/j.bmcl.2017.11.014 Pseudomonas fluorescens 1
29153424 10.1016/j.bmcl.2017.11.014 Escherichia coli 1
29153424 10.1016/j.bmcl.2017.11.014 Bacillus subtilis 1
29153424 10.1016/j.bmcl.2017.11.014 Staphylococcus aureus 1
28759877 10.1016/j.ejmech.2017.07.049 No relevant target 1
28759877 10.1016/j.ejmech.2017.07.049 HFF 1
28759877 10.1016/j.ejmech.2017.07.049 L02 1
28759877 10.1016/j.ejmech.2017.07.049 LNCaP 1
28759877 10.1016/j.ejmech.2017.07.049 SK-BR-3 1
28759877 10.1016/j.ejmech.2017.07.049 U-251 1
28759877 10.1016/j.ejmech.2017.07.049 MCF7 1
28759877 10.1016/j.ejmech.2017.07.049 SK-OV-3 1
28759877 10.1016/j.ejmech.2017.07.049 PC-3 1

Data from ChEMBL 36 via Core Engine