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Compound Detail

CHEMBL4850900

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CCNc1nc(N2CC(=O)Nc3cc(OC)ccc32)c2cccnc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4850900
Phase Preclinical
Structure Type MOL
InChI Key KAEOOVUWZPDUBC-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
2.56
ALogP
7
HBA
2
HBD
92.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N6O2
MW 350.38
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.97

Activity Summary

IC50 8 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-453
CHEMBL614334
 IC50 8.35 8.35 4.5 1
RPMI-7951
CHEMBL612447
 IC50 8.32 8.32 4.8 1
M14
CHEMBL614317
 IC50 8.27 8.27 5.4 1
A-375
CHEMBL613859
 IC50 8.24 8.24 5.8 1
MDA-MB-231
CHEMBL400
 IC50 8.17 8.17 6.7 1
A549
CHEMBL392
 IC50 7.42 7.42 38.1 1
A549/TR
CHEMBL4483226
 IC50 7.18 7.18 65.8 1
MDA-MB-468
CHEMBL614335
 IC50 5.95 5.95 1115.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-453 IC50 = 4.5 nM 8.35 Antiproliferative activity against human MDA-MB-453 cells assessed as inhibition... 34406768
RPMI-7951 IC50 = 4.8 nM 8.32 Antiproliferative activity against human RPMI-7951 cells assessed as inhibition ... 34406768
M14 IC50 = 5.4 nM 8.27 Antiproliferative activity against human M14 cells assessed as inhibition of cel... 34406768
A-375 IC50 = 5.8 nM 8.24 Antiproliferative activity against human A-375 cells assessed as inhibition of c... 34406768
MDA-MB-231 IC50 = 6.7 nM 8.17 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 34406768
A549 IC50 = 38.1 nM 7.42 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 34406768
A549/TR IC50 = 65.8 nM 7.18 Antiproliferative activity against human A549/Taxol cells assessed as inhibition... 34406768
MDA-MB-468 IC50 = 1115.0 nM 5.95 Antiproliferative activity against human MDA-MB-468 cells assessed as inhibition... 34406768

Literature References

PubMed DOI Target Context # Activities
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
34406768 10.1021/acs.jmedchem.1c01202 Unchecked 1

Data from ChEMBL 36 via Core Engine