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Compound Detail

CHEMBL4550982

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COc1cc(C(=O)c2c[nH]c(-c3c[nH]c4cccc(C)c34)n2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4550982
Phase Preclinical
Structure Type MOL
InChI Key PDOCIQUPMPPJRM-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
6
PK Parameters
9
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
4.12
ALogP
5
HBA
2
HBD
89.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21N3O4
MW 391.43
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.01

Activity Summary

IC50 7 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M14
CHEMBL614317
 IC50 8.77 8.77 1.7 1
A-375
CHEMBL613859
 IC50 8.74 8.74 1.8 1
WM164
CHEMBL4630701
 IC50 8.49 8.49 3.2 1
Unchecked
CHEMBL612545
 IC50 8.41 8.005 3.9 2
PC-3
CHEMBL390
 IC50 8.28 8.28 5.2 1
DU-145
CHEMBL613508
 IC50 7.86 7.86 13.8 1

Pharmacokinetic Data

Parameter Value Units Species
CL 23.6 mL.min-1.kg-1 Mus musculus
CL 25.98 mL.min-1.kg-1 Rattus norvegicus
CL 3.1 mL.min-1.kg-1 Homo sapiens
T1/2 2.42 hr Mus musculus
T1/2 1.8 hr Rattus norvegicus
T1/2 6.7 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M14 IC50 = 1.7 nM 8.77 Antiproliferative activity against human M14 cells after 72 hrs by MTT assay 31251599
A-375 IC50 = 1.8 nM 8.74 Antiproliferative activity against human A375 cells after 72 hrs by MTT assay 31251599
WM164 IC50 = 3.2 nM 8.49 Antiproliferative activity against human WM164 cells after 72 hrs by MTT assay 31251599
Unchecked IC50 = 3.9 nM 8.41 Antiproliferative activity against human PC3-TxR cells 31251599
PC-3 IC50 = 5.2 nM 8.28 Antiproliferative activity against human PC3 cells 31251599
DU-145 IC50 = 13.8 nM 7.86 Antiproliferative activity against human DU145 cells 31251599
Unchecked IC50 = 25.2 nM 7.6 Antiproliferative activity against human DU145-TxR cells 31251599

Literature References

PubMed DOI Target Context # Activities
31251599 10.1021/acs.jmedchem.9b00706 ADMET 6
31251599 10.1021/acs.jmedchem.9b00706 A-375 4
31251599 10.1021/acs.jmedchem.9b00706 Unchecked 4
31251599 10.1021/acs.jmedchem.9b00706 Tubulin 3
31251599 10.1021/acs.jmedchem.9b00706 M14 1
31251599 10.1021/acs.jmedchem.9b00706 WM164 1
31251599 10.1021/acs.jmedchem.9b00706 RPMI-7951 1
31251599 10.1021/acs.jmedchem.9b00706 PC-3 1
31251599 10.1021/acs.jmedchem.9b00706 DU-145 1

Data from ChEMBL 36 via Core Engine