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Compound Detail

CHEMBL4207736

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CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)[O-])CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@H](NC(=O)c3ccc(F)cc3F)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4207736
Phase Preclinical
Structure Type MOL
InChI Key JEAJZLLCCNUISU-BKGBLHSVSA-M
Parent Compound CHEMBL4301746
Active Moiety CHEMBL4301746
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

890.1
MW (Da)
7.90
ALogP
10
HBA
4
HBD
170.1
PSA (Ų)
0.13
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C49H72F2NNaO11
MW 912.10
Aromatic Rings 1
Heavy Atoms 63
NP-Likeness 1.41

Activity Summary

IC50 10 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 7.8 7.55 15.8 2
HL-60
CHEMBL383
 IC50 6.8 6.8 160.0 1
A549
CHEMBL392
 IC50 6.4 6.4 400.0 1
HeLa
CHEMBL399
 IC50 6.25 6.25 560.0 1
4T1
CHEMBL612589
 IC50 5.95 5.95 1120.0 1
SW480
CHEMBL612544
 IC50 5.9 5.9 1250.0 1
MCF7
CHEMBL387
 IC50 5.31 5.31 4870.0 1
SMMC-7721
CHEMBL613831
 IC50 5.22 5.22 6040.0 1
BEAS-2B
CHEMBL4296403
 IC50 5.14 5.14 7290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 15.82 nM 7.8 Cytotoxicity against HEK293 cells assessed as cell growth inhibition after 72 hr... 29466777
HEK293 IC50 = 50.44 nM 7.3 Cytotoxicity against doxycycline inducible T-Rex/K-Ras G12V HEK293 cells assesse... 29466777
HL-60 IC50 = 160.0 nM 6.8 Cytotoxicity against human HL60 cells assessed as cell growth inhibition after 4... 29466777
A549 IC50 = 400.0 nM 6.4 Cytotoxicity against human A549 cells assessed as cell growth inhibition after 4... 29466777
HeLa IC50 = 560.0 nM 6.25 Cytotoxicity against human HeLa cells assessed as cell growth inhibition after 4... 29466777
4T1 IC50 = 1120.0 nM 5.95 Cytotoxicity against mouse 4T1 cells assessed as cell growth inhibition after 48... 29466777
SW480 IC50 = 1250.0 nM 5.9 Cytotoxicity against human SW480 cells assessed as cell growth inhibition after ... 29466777
MCF7 IC50 = 4870.0 nM 5.31 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition after 4... 29466777
SMMC-7721 IC50 = 6040.0 nM 5.22 Cytotoxicity against human SMMC7721 cells assessed as cell growth inhibition aft... 29466777
BEAS-2B IC50 = 7290.0 nM 5.14 Cytotoxicity against human BEAS2B cells assessed as cell growth inhibition after... 29466777

Literature References

PubMed DOI Target Context # Activities
29466777 10.1016/j.ejmech.2018.02.004 HEK293 2
29466777 10.1016/j.ejmech.2018.02.004 4T1 1
29466777 10.1016/j.ejmech.2018.02.004 HL-60 1
29466777 10.1016/j.ejmech.2018.02.004 A549 1
29466777 10.1016/j.ejmech.2018.02.004 HeLa 1
29466777 10.1016/j.ejmech.2018.02.004 MCF7 1
29466777 10.1016/j.ejmech.2018.02.004 SW480 1
29466777 10.1016/j.ejmech.2018.02.004 SMMC-7721 1
29466777 10.1016/j.ejmech.2018.02.004 BEAS-2B 1

Data from ChEMBL 36 via Core Engine