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Compound Detail

CHEMBL4861434

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CCCC(Oc1cc(N(C)c2nc(C)nc3ccccc23)ccc1OC)C(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4861434
Phase Preclinical
Structure Type MOL
InChI Key YGUZTEOQALKHNY-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
3.77
ALogP
7
HBA
2
HBD
96.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26N4O4
MW 410.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.83

Activity Summary

IC50 3 meas. best 8.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780S
CHEMBL4296398
 IC50 8.83 8.83 1.5 1
HCT-116
CHEMBL394
 IC50 8.47 8.47 3.4 1
MOLM-13
CHEMBL3706572
 IC50 8.08 8.08 8.4 1

Pharmacokinetic Data

Parameter Value Units Species
CL 35.8 mL.min-1.g-1 Mus musculus
CL 44.0 mL.min-1.g-1 Homo sapiens
T1/2 0.645 hr Mus musculus
T1/2 0.525 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780S IC50 = 1.48 nM 8.83 Antiproliferative activity against human A2780S cells incubated for 72 hrs by MT... 34648295
HCT-116 IC50 = 3.37 nM 8.47 Antiproliferative activity against human HCT116 cells incubated for 72 hrs by MT... 34648295
MOLM-13 IC50 = 8.37 nM 8.08 Antiproliferative activity against human MOLM-13 cells incubated for 72 hrs by M... 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

Data from ChEMBL 36 via Core Engine