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Compound Detail

CHEMBL5081610

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c1cc(CNc2cc3c(cn2)[nH]c2ccccc23)cc(Oc2ccc3c(c2)OCO3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5081610
Phase Preclinical
Structure Type MOL
InChI Key AGUNDEAVRTZOAH-UHFFFAOYSA-N
9
Targets
11
Activities
1
Assay Types
9
PK Parameters
13
Publications
0
Known Names

Molecular Properties

409.4
MW (Da)
5.85
ALogP
5
HBA
2
HBD
68.4
PSA (Ų)
0.38
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H19N3O3
MW 409.45
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -0.40

Activity Summary

IC50 11 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 8.3 8.3 5.0 1
A2780S
CHEMBL4296398
 IC50 8.1 7.945 8.0 2
MCF7
CHEMBL387
 IC50 8.05 8.0 9.0 2
Raji
CHEMBL614628
 IC50 7.89 7.89 13.0 1
A2780/Taxol
CHEMBL4483224
 IC50 7.88 7.88 13.1 1
NCI/ADR-RES
CHEMBL613829
 IC50 7.87 7.87 13.5 1
NCI-H460
CHEMBL396
 IC50 7.85 7.85 14.0 1
A549
CHEMBL392
 IC50 7.22 7.22 60.1 1
A549/TR
CHEMBL4483226
 IC50 7.2 7.2 63.8 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1058.74 ug/hr.kg Rattus norvegicus
AUC 3448.81 ug/hr.kg Rattus norvegicus
CL 25.33 mL.min-1.kg-1 Rattus norvegicus
CL 84.33 mL.min-1.kg-1 Rattus norvegicus
Cmax 462.33 nM Rattus norvegicus
Cmax 6352.42 nM Rattus norvegicus
F 30.7 % Rattus norvegicus
T1/2 3.57 hr Rattus norvegicus
T1/2 4.42 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 5.0 nM 8.3 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 35084853
A2780S IC50 = 8.0 nM 8.1 Antiproliferative activity against human A2780S cells assessed as reduction in c... 35084853
MCF7 IC50 = 9.0 nM 8.05 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 35084853
MCF7 IC50 = 11.3 nM 7.95 Cytotoxicity in human MCF7 assessed as inhibition in cell growth measured after ... 35084853
Raji IC50 = 13.0 nM 7.89 Antiproliferative activity against human Raji cells assessed as reduction in cel... 35084853
A2780/Taxol IC50 = 13.1 nM 7.88 Cytotoxicity in human A2780T assessed as inhibition in cell growth measured afte... 35084853
NCI/ADR-RES IC50 = 13.5 nM 7.87 Cytotoxicity in human NCI-ADR-RES assessed as inhibition in cell growth measured... 35084853
NCI-H460 IC50 = 14.0 nM 7.85 Antiproliferative activity against human NCI-H460 cells assessed as reduction in... 35084853
A2780S IC50 = 16.4 nM 7.79 Cytotoxicity in human A2780S assessed as inhibition in cell growth measured afte... 35084853
A549 IC50 = 60.1 nM 7.22 Cytotoxicity in human A549 assessed as inhibition in cell growth measured after ... 35084853
A549/TR IC50 = 63.8 nM 7.2 Cytotoxicity in human A549T assessed as inhibition in cell growth measured after... 35084853

Literature References

PubMed DOI Target Context # Activities
35084853 10.1021/acs.jmedchem.1c02159 ADMET 13
35084853 10.1021/acs.jmedchem.1c02159 A2780S 12
35084853 10.1021/acs.jmedchem.1c02159 Unchecked 10
35084853 10.1021/acs.jmedchem.1c02159 HUVEC 6
35084853 10.1021/acs.jmedchem.1c02159 A2780/Taxol 4
35084853 10.1021/acs.jmedchem.1c02159 MCF7 2
35084853 10.1021/acs.jmedchem.1c02159 HeLa 1
35084853 10.1021/acs.jmedchem.1c02159 Raji 1
35084853 10.1021/acs.jmedchem.1c02159 NCI-H460 1
35084853 10.1021/acs.jmedchem.1c02159 A549 1
35084853 10.1021/acs.jmedchem.1c02159 A549/TR 1
35084853 10.1021/acs.jmedchem.1c02159 NCI/ADR-RES 1
35084853 10.1021/acs.jmedchem.1c02159 Tubulin 1

Data from ChEMBL 36 via Core Engine