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Compound Detail

CHEMBL4855502

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COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1OC(C)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4855502
Phase Preclinical
Structure Type MOL
InChI Key ZTZGTNXKSFPFFF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
2.97
ALogP
6
HBA
1
HBD
90.6
PSA (Ų)
0.72
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 C20H22N4O3
MW 366.42
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.12

Activity Summary

IC50 2 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLM-13
CHEMBL3706572
 IC50 6.28 6.28 520.0 1
HCT-116
CHEMBL394
 IC50 6.09 6.09 819.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLM-13 IC50 = 520.0 nM 6.28 Antiproliferative activity against human MOLM-13 cells incubated for 72 hrs by M... 34648295
HCT-116 IC50 = 819.0 nM 6.09 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 Tubulin 3
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