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Compound Detail

CHEMBL4088308

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CC[C@]1(NC(=O)c2ccc(C)c(C)c2)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4088308
Phase Preclinical
Structure Type MOL
InChI Key JFQKWMYJOKLEJX-AAWDGMOSSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

942.2
MW (Da)
6.05
ALogP
12
HBA
3
HBD
163.0
PSA (Ų)
0.10
QED
3
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C55H67N5O9
MW 942.17
Aromatic Rings 4
Heavy Atoms 69
NP-Likeness 1.05

Activity Summary

IC50 9 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H520
CHEMBL614099
 IC50 8.85 8.85 1.4 1
PA-1
CHEMBL614949
 IC50 8.64 8.64 2.3 1
L1210
CHEMBL386
 IC50 8.52 8.52 3.0 1
LNCaP
CHEMBL612518
 IC50 8.52 8.52 3.0 1
HCT-116
CHEMBL394
 IC50 8.35 8.35 4.5 1
MDA-MB-468
CHEMBL614335
 IC50 8.32 8.32 4.8 1
Unchecked
CHEMBL612545
 IC50 8.24 8.18 5.8 2
LS174T
CHEMBL614097
 IC50 8.21 8.21 6.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H520 IC50 = 1.4 nM 8.85 Antiproliferative activity against human NCI-H520 cells after 72 hrs by phosphat... 28857558
PA-1 IC50 = 2.3 nM 8.64 Antiproliferative activity against human PA1 cells after 72 hrs by phosphatase a... 28857558
L1210 IC50 = 3.0 nM 8.52 Antiproliferative activity against mouse L1210 cells after 72 hrs by phosphatase... 28857558
LNCaP IC50 = 3.0 nM 8.52 Antiproliferative activity against human LNCAP cells after 72 hrs by phosphatase... 28857558
HCT-116 IC50 = 4.5 nM 8.35 Antiproliferative activity against human HCT116 cells after 72 hrs by phosphatas... 28857558
MDA-MB-468 IC50 = 4.8 nM 8.32 Antiproliferative activity against human MDA-MB-468 cells after 72 hrs by phosph... 28857558
Unchecked IC50 = 5.8 nM 8.24 Antiproliferative activity against human HCT116/VP35 cells after 72 hrs by phosp... 28857558
LS174T IC50 = 6.1 nM 8.21 Antiproliferative activity against human LS174T cells after 72 hrs by phosphatas... 28857558
Unchecked IC50 = 7.6 nM 8.12 Inhibition of P-gp in human HCT116/VM46 cells assessed as reduction in cell viab... 28857558

Literature References

PubMed DOI Target Context # Activities
28857558 10.1021/acs.jmedchem.7b00958 Unchecked 4
28857558 10.1021/acs.jmedchem.7b00958 ADMET 2
28857558 10.1021/acs.jmedchem.7b00958 HCT-116 1
28857558 10.1021/acs.jmedchem.7b00958 L1210 1
28857558 10.1021/acs.jmedchem.7b00958 ATP-dependent translocase ABCB1 1
28857558 10.1021/acs.jmedchem.7b00958 LNCaP 1
28857558 10.1021/acs.jmedchem.7b00958 LS174T 1
28857558 10.1021/acs.jmedchem.7b00958 MDA-MB-468 1
28857558 10.1021/acs.jmedchem.7b00958 NCI-H520 1
28857558 10.1021/acs.jmedchem.7b00958 PA-1 1

Data from ChEMBL 36 via Core Engine