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Compound Detail

CHEMBL5437817

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CC(C)[C@H]1NC(=O)/C(c2ccccc2)=C\C=C(\c2ccccc2)CNC(=O)CCCCCCCCCCCNC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5437817
Phase Preclinical
Structure Type MOL
InChI Key YSCASHUUCMNXHM-UQKKQPFJSA-N
6
Targets
8
Activities
1
Assay Types
16
PK Parameters
11
Publications
0
Known Names

Molecular Properties

557.8
MW (Da)
6.44
ALogP
3
HBA
3
HBD
87.3
PSA (Ų)
0.41
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H47N3O3
MW 557.78
Aromatic Rings 2
Heavy Atoms 41
NP-Likeness 0.55

Activity Summary

IC50 8 meas. best 9.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KBv200
CHEMBL5465447
 IC50 9.13 8.0667 0.7 3
K562
CHEMBL385
 IC50 8.85 8.85 1.4 1
KB
CHEMBL398
 IC50 8.66 8.66 2.2 1
OVCAR-8
CHEMBL612555
 IC50 8.17 8.17 6.8 1
NCI/ADR-RES
CHEMBL613829
 IC50 6.21 6.21 619.3 1
K562/Adr
CHEMBL4296449
 IC50 5.92 5.92 1212.1 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2194.0 ng.hr.mL-1 Mus musculus
AUC 2197.0 ng.hr.mL-1 Mus musculus
AUC 4396.0 ng.hr.mL-1 Mus musculus
AUC 887.0 ng.hr.mL-1 Mus musculus
AUC 5100.0 ng.hr.mL-1 Mus musculus
AUC 888.0 ng.hr.mL-1 Mus musculus
CL 58.2 mL.min-1.kg-1 Mus musculus
Cmax 2468.72 nM Mus musculus
Cmax 4279.47 nM Mus musculus
F 24.7 % Mus musculus
F 59.5 % Mus musculus
T1/2 1.24 hr Mus musculus
T1/2 11.2 hr Mus musculus
T1/2 1.23 hr Mus musculus
Tmax 0.25 hr Mus musculus
Tmax 0.12 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KBv200 IC50 = 0.74 nM 9.13 Reversal of vinorelbine resistance in human KBv200 cells assessed as reduction i... 36728755
K562 IC50 = 1.4 nM 8.85 Reversal of vinorelbine resistance in human K562 cells assessed as reduction in ... 36728755
KB IC50 = 2.2 nM 8.66 Reversal of vinorelbine resistance in human KB cells assessed as reduction in ce... 36728755
OVCAR-8 IC50 = 6.8 nM 8.17 Reversal of vinorelbine resistance in human OVCAR-8 cells assessed as reduction ... 36728755
KBv200 IC50 = 8.0 nM 8.1 Reversal of paclitaxel resistance in human KBv200 cells assessed as reduction in... 36728755
KBv200 IC50 = 107.2 nM 6.97 Reversal of adriamycin resistance in human KBv200 cells assessed as reduction in... 36728755
NCI/ADR-RES IC50 = 619.3 nM 6.21 Reversal of vinorelbine resistance in human NCI/ADR-RES cells assessed as reduct... 36728755
K562/Adr IC50 = 1212.1 nM 5.92 Reversal of vinorelbine resistance in human K562/Adr cells assessed as reduction... 36728755

Literature References

PubMed DOI Target Context # Activities
36728755 10.1021/acs.jmedchem.2c01424 ADMET 20
36728755 10.1021/acs.jmedchem.2c01424 KBv200 18
36728755 10.1021/acs.jmedchem.2c01424 ATP-dependent translocase ABCB1 4
36728755 10.1021/acs.jmedchem.2c01424 KB 1
36728755 10.1021/acs.jmedchem.2c01424 K562/Adr 1
36728755 10.1021/acs.jmedchem.2c01424 K562 1
36728755 10.1021/acs.jmedchem.2c01424 NCI/ADR-RES 1
36728755 10.1021/acs.jmedchem.2c01424 OVCAR-8 1
36728755 10.1021/acs.jmedchem.2c01424 HEK-293T 1
36728755 10.1021/acs.jmedchem.2c01424 L02 1
36728755 10.1021/acs.jmedchem.2c01424 Unchecked 1

Data from ChEMBL 36 via Core Engine