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Compound Detail

CHEMBL4860910

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COc1ccc(N(C)c2ncnc3ccccc23)cc1OC(C)(C)C(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4860910
Phase Preclinical
Structure Type MOL
InChI Key ZWAKBDAMLOIOBX-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

382.4
MW (Da)
3.07
ALogP
7
HBA
2
HBD
96.8
PSA (Ų)
0.50
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 C20H22N4O4
MW 382.42
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.79

Activity Summary

IC50 3 meas. best 8.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLM-13
CHEMBL3706572
 IC50 8.18 8.18 6.6 1
HCT-116
CHEMBL394
 IC50 8.06 8.06 8.7 1
A2780S
CHEMBL4296398
 IC50 7.96 7.96 10.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLM-13 IC50 = 6.61 nM 8.18 Antiproliferative activity against human MOLM-13 cells incubated for 72 hrs by M... 34648295
HCT-116 IC50 = 8.66 nM 8.06 Antiproliferative activity against human HCT116 cells incubated for 72 hrs by MT... 34648295
A2780S IC50 = 10.9 nM 7.96 Antiproliferative activity against human A2780S 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