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Compound Detail

CHEMBL4871714

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COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1OC1(C(=O)NO)CCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4871714
Phase Preclinical
Structure Type MOL
InChI Key VTVPGSQVYKHGKZ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
4
PK Parameters
8
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
3.52
ALogP
7
HBA
2
HBD
96.8
PSA (Ų)
0.48
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 C22H24N4O4
MW 408.46
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.45

Activity Summary

IC50 3 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 9.05 9.05 0.9 1
MOLM-13
CHEMBL3706572
 IC50 8.9 8.9 1.3 1
A2780S
CHEMBL4296398
 IC50 8.58 8.58 2.6 1

Pharmacokinetic Data

Parameter Value Units Species
CL 9.43 mL.min-1.g-1 Mus musculus
CL 4.0 mL.min-1.g-1 Homo sapiens
T1/2 2.45 hr Mus musculus
T1/2 5.783 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 0.885 nM 9.05 Antiproliferative activity against human HCT116 cells incubated for 72 hrs by MT... 34648295
MOLM-13 IC50 = 1.26 nM 8.9 Antiproliferative activity against human MOLM-13 cells incubated for 72 hrs by M... 34648295
A2780S IC50 = 2.63 nM 8.58 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 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