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Compound Detail

CHEMBL5080850

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CCN(Cc1ccncc1)Cc1c(O)ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5080850
Phase Preclinical
Structure Type MOL
InChI Key IGRGLGHQFJOWOD-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

454.5
MW (Da)
4.69
ALogP
7
HBA
1
HBD
96.8
PSA (Ų)
0.37
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 C27H22N2O5
MW 454.48
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -0.43

Activity Summary

IC50 10 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BT-474
CHEMBL614529
 IC50 6.0 6.0 990.0 2
JIMT-1
CHEMBL4296443
 IC50 5.94 5.94 1150.0 2
RT-112
CHEMBL614145
 IC50 5.92 5.92 1200.0 1
MDA-MB-436
CHEMBL4296465
 IC50 5.89 5.89 1298.0 2
MDA-MB-157
CHEMBL1075496
 IC50 5.74 5.74 1820.0 2
RT-4
CHEMBL614884
 IC50 5.28 5.28 5250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BT-474 IC50 = 990.0 nM 6.0 Antiproliferative activity against T-DM1-resistant human BT-474 cells after 72 h... -
BT-474 IC50 = 990.0 nM 6.0 Antiproliferative activity against T-DM1 resistant human BT-474 cells after 72 h... -
JIMT-1 IC50 = 1151.0 nM 5.94 Antiproliferative activity against human JIMT-1 cells after 72 hrs by Cell Titer... -
JIMT-1 IC50 = 1150.0 nM 5.94 Antiproliferative activity against human JIMT-1 cells after 72 hrs by SRB assay -
RT-112 IC50 = 1200.0 nM 5.92 Antiproliferative activity against human RT-112 cells after 3 days by SRB assay -
MDA-MB-436 IC50 = 1298.0 nM 5.89 Antiproliferative activity against human MDA-MB-436 cells after 72 hrs by Cell T... -
MDA-MB-436 IC50 = 1300.0 nM 5.89 Antiproliferative activity against human MDA-MB-436 cells after 72 hrs by SRB as... -
MDA-MB-157 IC50 = 1822.0 nM 5.74 Antiproliferative activity against human MDA-MB-157 cells after 72 hrs by Cell T... -
MDA-MB-157 IC50 = 1820.0 nM 5.74 Antiproliferative activity against human MDA-MB-157 cells after 72 hrs by SRB as... -
RT-4 IC50 = 5250.0 nM 5.28 Antiproliferative activity against human RT-4 cells after 3 days by SRB assay -

Data from ChEMBL 36 via Core Engine