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Compound Detail

CHEMBL4876019

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COc1ccc(N(C)c2ncnc3ccccc23)cc1OC1(C(=O)NO)CCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4876019
Phase Preclinical
Structure Type MOL
InChI Key ODXVXWLGJZEIDF-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
3.21
ALogP
7
HBA
2
HBD
96.8
PSA (Ų)
0.49
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 C21H22N4O4
MW 394.43
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.40

Activity Summary

IC50 3 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLM-13
CHEMBL3706572
 IC50 8.46 8.46 3.5 1
A2780S
CHEMBL4296398
 IC50 8.29 8.29 5.1 1
HCT-116
CHEMBL394
 IC50 8.02 8.02 9.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLM-13 IC50 = 3.45 nM 8.46 Antiproliferative activity against human MOLM-13 cells incubated for 72 hrs by M... 34648295
A2780S IC50 = 5.11 nM 8.29 Antiproliferative activity against human A2780S cells incubated for 72 hrs by MT... 34648295
HCT-116 IC50 = 9.62 nM 8.02 Antiproliferative activity against human HCT116 cells incubated for 72 hrs by MT... 34648295

Literature References

PubMed DOI Target Context # Activities
34648295 10.1021/acs.jmedchem.1c01451 HCT-116 1
34648295 10.1021/acs.jmedchem.1c01451 A2780S 1
34648295 10.1021/acs.jmedchem.1c01451 MOLM-13 1

Data from ChEMBL 36 via Core Engine