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Compound Detail

CHEMBL4088019

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COc1ccc(N(C)c2nc(Cl)nc3ncccc23)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4088019
Phase Preclinical
Structure Type MOL
InChI Key YJJLIDNPFSTOLS-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
1
PK Parameters
12
Publications
0
Known Names

Molecular Properties

330.8
MW (Da)
3.46
ALogP
6
HBA
0
HBD
60.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15ClN4O2
MW 330.78
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.87

Activity Summary

IC50 9 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-375
CHEMBL613859
 IC50 7.41 7.185 39.0 2
M14
CHEMBL614317
 IC50 7.4 7.13 39.5 2
RPMI-7951
CHEMBL612447
 IC50 7.32 7.17 47.5 2
MDA-MB-453
CHEMBL614334
 IC50 6.98 6.98 105.4 1
MDA-MB-468
CHEMBL614335
 IC50 6.77 6.77 168.1 1
MDA-MB-231
CHEMBL400
 IC50 5.67 5.67 2142.0 1

Pharmacokinetic Data

Parameter Value Units Species
t1/2 - - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-375 IC50 = 39.0 nM 7.41 Cytotoxicity against human A375 cells after 72 hrs by MTS assay 29406710
M14 IC50 = 39.5 nM 7.4 Cytotoxicity against human M14 cells after 72 hrs by MTS assay 29406710
RPMI-7951 IC50 = 47.5 nM 7.32 Cytotoxicity against human RPMI7951 cells after 72 hrs by MTS assay 29406710
RPMI-7951 IC50 = 94.6 nM 7.02 Antiproliferative activity against human RPMI-7951 cells assessed as inhibition ... 34406768
MDA-MB-453 IC50 = 105.4 nM 6.98 Antiproliferative activity against human MDA-MB-453 cells assessed as inhibition... 34406768
A-375 IC50 = 109.6 nM 6.96 Antiproliferative activity against human A-375 cells assessed as inhibition of c... 34406768
M14 IC50 = 138.5 nM 6.86 Antiproliferative activity against human M14 cells assessed as inhibition of cel... 34406768
MDA-MB-468 IC50 = 168.1 nM 6.77 Antiproliferative activity against human MDA-MB-468 cells assessed as inhibition... 34406768
MDA-MB-231 IC50 = 2142.0 nM 5.67 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 34406768

Literature References

PubMed DOI Target Context # Activities
29406710 10.1021/acs.jmedchem.7b01858 A-375 1
29406710 10.1021/acs.jmedchem.7b01858 M14 1
29406710 10.1021/acs.jmedchem.7b01858 RPMI-7951 1
29406710 10.1021/acs.jmedchem.7b01858 Liver 1
34406768 10.1021/acs.jmedchem.1c01202 A-375 1
34406768 10.1021/acs.jmedchem.1c01202 M14 1
34406768 10.1021/acs.jmedchem.1c01202 RPMI-7951 1
34406768 10.1021/acs.jmedchem.1c01202 MDA-MB-231 1
34406768 10.1021/acs.jmedchem.1c01202 MDA-MB-453 1
34406768 10.1021/acs.jmedchem.1c01202 MDA-MB-468 1
34406768 10.1021/acs.jmedchem.1c01202 A549 1
34406768 10.1021/acs.jmedchem.1c01202 A549/TR 1

Data from ChEMBL 36 via Core Engine