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Compound Detail

CHEMBL181650

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CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)SC)C(C)(C)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL181650
Phase Preclinical
Structure Type MOL
InChI Key ADJNLKDNFTUPQY-PSRNMDMQSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

505.7
MW (Da)
3.69
ALogP
5
HBA
3
HBD
98.7
PSA (Ų)
0.37
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H43N3O4S
MW 505.73
Aromatic Rings 1
Heavy Atoms 35
NP-Likeness 1.26

Activity Summary

IC50 10 meas. best 8.92
Kd 1 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB 3-1
CHEMBL614590
 IC50 8.92 7.88 1.2 2
KB
CHEMBL398
 IC50 8.66 7.7767 2.2 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.57 8.395 2.7 2
LOX IMVI
CHEMBL614096
 IC50 8.52 8.52 3.0 1
NCI-H1299
CHEMBL612255
 IC50 7.8 7.8 15.8 1
HCT-15
CHEMBL612263
 IC50 7.73 7.73 18.6 1
Tubulin beta-1 chain
CHEMBL1915
 Kd 6.16 6.16 700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB 3-1 IC50 = 1.2 nM 8.92 Compound was tested for the cytotoxicity against KB-3-1 cell line 15261296
KB IC50 = 2.2 nM 8.66 Compound was tested for the cytotoxicity against KB-8-5 cell line expressing P-g... 15261296
NON-PROTEIN TARGET IC50 = 2.7 nM 8.57 Concentration required to inhibit tumor cell growth in KB-3-1 cells 15341492
LOX IMVI IC50 = 3.0 nM 8.52 Inhibitory concentration against Lox melanoma cells 15341492
NON-PROTEIN TARGET IC50 = 6.0 nM 8.22 Inhibitory concentration against KM20 cells was evaluated 15341492
KB IC50 = 7.1 nM 8.15 Concentration required to inhibit tumor cell growth in KB-8-5 cells 15341492
NCI-H1299 IC50 = 15.8 nM 7.8 Inhibitory concentration against NCI-H1299 cells was evaluated 15341492
HCT-15 IC50 = 18.6 nM 7.73 Inhibitory concentration against HCT-15 cells was evaluated 15341492
KB 3-1 IC50 = 144.0 nM 6.84 Compound was tested for the cytotoxicity against KB-V1 cell line expressing P-gl... 15261296
KB IC50 = 303.0 nM 6.52 Concentration required to inhibit tumor cell growth in KB-V1 cells 15341492
Tubulin beta-1 chain Kd = 700.0 nM 6.16 Binding affinity towards tubulin 15341492

Literature References

PubMed DOI Target Context # Activities
15261296 10.1016/j.bmcl.2004.05.077 KB 3-1 2
15341492 10.1021/jm040056u Tubulin beta-1 chain 2
15341492 10.1021/jm040056u Rattus norvegicus 2
15341492 10.1021/jm040056u NON-PROTEIN TARGET 2
15341492 10.1021/jm040056u KB 2
15261296 10.1016/j.bmcl.2004.05.077 Beta tubulin 1
15261296 10.1016/j.bmcl.2004.05.077 KB 1
15341492 10.1021/jm040056u LOX IMVI 1
15341492 10.1021/jm040056u NCI-H1299 1
15341492 10.1021/jm040056u HCT-15 1

Data from ChEMBL 36 via Core Engine