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Compound Detail

CHEMBL5082965

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O=C(Cc1ccc(-c2ccc(OCCN3CCN(C(=O)C4CC4)CC3)cc2)cn1)NCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5082965
Phase Preclinical
Structure Type MOL
InChI Key GLYVMLIKBPJPCX-UHFFFAOYSA-N
4
Targets
4
Activities
2
Assay Types
7
PK Parameters
8
Publications
0
Known Names

Molecular Properties

498.6
MW (Da)
3.54
ALogP
5
HBA
1
HBD
74.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H34N4O3
MW 498.63
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.48

Activity Summary

IC50 3 meas. best 8.96
Kd 1 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 8.96 8.96 1.1 1
Ramos
CHEMBL614629
 IC50 8.89 8.89 1.3 1
K562
CHEMBL385
 IC50 8.6 8.6 2.5 1
Tubulin
CHEMBL2095182
 Kd 6.54 6.54 290.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1618.74 ng.hr.mL-1 Rattus norvegicus
CL 55.67 mL.min-1.kg-1 Rattus norvegicus
Cmax 1188.26 nM Rattus norvegicus
F 52.23 % Rattus norvegicus
T1/2 0.6417 hr Homo sapiens
T1/2 2.63 hr Rattus norvegicus
Tmax 0.83 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 1.1 nM 8.96 Antiproliferative activity against human SK-OV-3 cells assessed as inhibition of... 34081857
Ramos IC50 = 1.3 nM 8.89 Antiproliferative activity against human Ramos cells assessed as inhibition of c... 34081857
K562 IC50 = 2.5 nM 8.6 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 34081857
Tubulin Kd = 290.0 nM 6.54 Binding affinity to tubulin (unknown origin) assessed as dissociation constant b... 34081857

Literature References

PubMed DOI Target Context # Activities
34081857 10.1021/acs.jmedchem.0c01961 ADMET 10
34081857 10.1021/acs.jmedchem.0c01961 K562 1
34081857 10.1021/acs.jmedchem.0c01961 SK-OV-3 1
34081857 10.1021/acs.jmedchem.0c01961 Ramos 1
34081857 10.1021/acs.jmedchem.0c01961 Tubulin 1
34081857 10.1021/acs.jmedchem.0c01961 Unchecked 1
34081857 10.1021/acs.jmedchem.0c01961 Proto-oncogene tyrosine-protein kinase Src 1
34081857 10.1021/acs.jmedchem.0c01961 Focal adhesion kinase 1 1

Data from ChEMBL 36 via Core Engine