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Compound Detail

CHEMBL4857205

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

Basic Information

ChEMBL ID CHEMBL4857205
Phase Preclinical
Structure Type MOL
InChI Key ULVGHRZGHYVJSK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
3.57
ALogP
6
HBA
1
HBD
84.8
PSA (Ų)
0.71
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 C20H21N3O4
MW 367.41
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.99

Activity Summary

IC50 2 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780S
CHEMBL4296398
 IC50 6.38 6.38 421.0 1
HCT-116
CHEMBL394
 IC50 6.17 6.17 681.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780S IC50 = 421.0 nM 6.38 Antiproliferative activity against human A2780S cells incubated for 72 hrs by MT... 34648295
HCT-116 IC50 = 681.0 nM 6.17 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