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Compound Detail

CHEMBL4866942

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COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1OC(C)(C)C(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4866942
Phase Preclinical
Structure Type MOL
InChI Key SXQWPKQOZAFBIJ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
4
PK Parameters
8
Publications
0
Known Names

Molecular Properties

396.4
MW (Da)
3.38
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 C21H24N4O4
MW 396.45
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.83

Activity Summary

IC50 3 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780S
CHEMBL4296398
 IC50 9.15 9.15 0.7 1
MOLM-13
CHEMBL3706572
 IC50 9.06 9.06 0.9 1
HCT-116
CHEMBL394
 IC50 8.94 8.94 1.1 1

Pharmacokinetic Data

Parameter Value Units Species
CL 16.0 mL.min-1.g-1 Mus musculus
CL 11.2 mL.min-1.g-1 Homo sapiens
T1/2 1.443 hr Mus musculus
T1/2 2.067 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780S IC50 = 0.708 nM 9.15 Antiproliferative activity against human A2780S cells incubated for 72 hrs by MT... 34648295
MOLM-13 IC50 = 0.866 nM 9.06 Antiproliferative activity against human MOLM-13 cells incubated for 72 hrs by M... 34648295
HCT-116 IC50 = 1.15 nM 8.94 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 ADMET 4
34648295 10.1021/acs.jmedchem.1c01451 Tubulin 3
34648295 10.1021/acs.jmedchem.1c01451 Histone deacetylase 1 1
34648295 10.1021/acs.jmedchem.1c01451 Histone deacetylase 6 1
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
34648295 10.1021/acs.jmedchem.1c01451 Unchecked 1

Data from ChEMBL 36 via Core Engine