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Compound Detail

CHEMBL2179942

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CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(F)cc34)[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 CHEMBL2179942
Phase Preclinical
Structure Type MOL
InChI Key JQDGXTXFHANTTF-BUCYGOEWSA-N
5
Targets
13
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

829.0
MW (Da)
4.13
ALogP
12
HBA
3
HBD
154.1
PSA (Ų)
0.18
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 C46H57FN4O9
MW 828.98
Aromatic Rings 3
Heavy Atoms 60
NP-Likeness 1.35

Activity Summary

IC50 13 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 9.22 9.1733 0.6 3
HCT-116
CHEMBL394
 IC50 9.15 9.1125 0.7 4
Unchecked
CHEMBL612545
 IC50 9.1 8.31 0.8 2
A549
CHEMBL392
 IC50 8.54 8.54 2.9 1
HCT-116/VM46
CHEMBL614575
 IC50 7.1 7.1 80.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 0.6 nM 9.22 Antiproliferative activity against mouse L1210 cells after 72 hrs by phosphatase... 28857558
L1210 IC50 = 0.7 nM 9.15 Cytotoxicity against mouse L1210 cells 22247789
HCT-116 IC50 = 0.7 nM 9.15 Antiproliferative activity against human HCT116 cells after 72 hrs by phosphatas... 28857558
L1210 IC50 = 0.7 nM 9.15 Growth inhibition of mouse L1210 cells after 72 hrs by phosphatase assay 29439899
HCT-116 IC50 = 0.8 nM 9.1 Cytotoxicity against human HCT116 cells 22247789
HCT-116 IC50 = 0.8 nM 9.1 Cytotoxicity against human HCT116 cells after 72 hrs by phosphatase assay 23244701
HCT-116 IC50 = 0.8 nM 9.1 Growth inhibition of human HCT116 cells after 72 hrs by phosphatase assay 29439899
Unchecked IC50 = 0.8 nM 9.1 Growth inhibition of human A549-T24 cells over-expressing class-3 beta-tubulin 29439899
A549 IC50 = 2.9 nM 8.54 Growth inhibition of human A549 cells 29439899
Unchecked IC50 = 30.0 nM 7.52 Inhibition of P-gp in human HCT116/VM46 cells assessed as reduction in cell viab... 28857558
HCT-116/VM46 IC50 = 80.0 nM 7.1 Cytotoxicity against human vinblastin-resistant HCT116/VM46 cells 22247789
HCT-116/VM46 IC50 = 80.0 nM 7.1 Cytotoxicity against vinblastine-resistant human HCT116/VM46 cells after 72 hrs ... 23244701
HCT-116/VM46 IC50 = 80.0 nM 7.1 Growth inhibition of human HCT116/VM46 cells over-expressing P-gp after 72 hrs b... 29439899

Literature References

PubMed DOI Target Context # Activities
22247789 10.1021/ml200236a HCT-116/VM46 3
29439899 10.1016/j.bmcl.2018.02.006 Unchecked 3
22247789 10.1021/ml200236a HCT-116 2
22247789 10.1021/ml200236a L1210 2
23244701 10.1021/jm3015684 HCT-116 2
28857558 10.1021/acs.jmedchem.7b00958 Unchecked 2
23244701 10.1021/jm3015684 HCT-116/VM46 1
28857558 10.1021/acs.jmedchem.7b00958 HCT-116 1
28857558 10.1021/acs.jmedchem.7b00958 L1210 1
29439899 10.1016/j.bmcl.2018.02.006 L1210 1
29439899 10.1016/j.bmcl.2018.02.006 HCT-116 1
29439899 10.1016/j.bmcl.2018.02.006 HCT-116/VM46 1
29439899 10.1016/j.bmcl.2018.02.006 A549 1

Data from ChEMBL 36 via Core Engine