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Compound Detail

CHEMBL4091990

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CC[C@]1(NC(=O)c2ccc3c(c2)CCCC3)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 CHEMBL4091990
Phase Preclinical
Structure Type MOL
InChI Key MSIKDFYDCROAPH-BHRMFLAISA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

968.2
MW (Da)
6.31
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 C57H69N5O9
MW 968.20
Aromatic Rings 4
Heavy Atoms 71
NP-Likeness 1.07

Activity Summary

IC50 9 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H520
CHEMBL614099
 IC50 8.74 8.74 1.8 1
PA-1
CHEMBL614949
 IC50 8.59 8.59 2.6 1
L1210
CHEMBL386
 IC50 8.48 8.48 3.3 1
LNCaP
CHEMBL612518
 IC50 8.41 8.41 3.9 1
HCT-116
CHEMBL394
 IC50 8.31 8.31 4.9 1
Unchecked
CHEMBL612545
 IC50 8.21 8.135 6.2 2
MDA-MB-468
CHEMBL614335
 IC50 8.2 8.2 6.3 1
LS174T
CHEMBL614097
 IC50 8.18 8.18 6.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H520 IC50 = 1.8 nM 8.74 Antiproliferative activity against human NCI-H520 cells after 72 hrs by phosphat... 28857558
PA-1 IC50 = 2.6 nM 8.59 Antiproliferative activity against human PA1 cells after 72 hrs by phosphatase a... 28857558
L1210 IC50 = 3.3 nM 8.48 Antiproliferative activity against mouse L1210 cells after 72 hrs by phosphatase... 28857558
LNCaP IC50 = 3.9 nM 8.41 Antiproliferative activity against human LNCAP cells after 72 hrs by phosphatase... 28857558
HCT-116 IC50 = 4.9 nM 8.31 Antiproliferative activity against human HCT116 cells after 72 hrs by phosphatas... 28857558
Unchecked IC50 = 6.2 nM 8.21 Antiproliferative activity against human HCT116/VP35 cells after 72 hrs by phosp... 28857558
MDA-MB-468 IC50 = 6.3 nM 8.2 Antiproliferative activity against human MDA-MB-468 cells after 72 hrs by phosph... 28857558
LS174T IC50 = 6.6 nM 8.18 Antiproliferative activity against human LS174T cells after 72 hrs by phosphatas... 28857558
Unchecked IC50 = 8.7 nM 8.06 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