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Compound Detail

CHEMBL4874554

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

Basic Information

ChEMBL ID CHEMBL4874554
Phase Preclinical
Structure Type MOL
InChI Key WIMXNZARYNGTIN-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
2.86
ALogP
7
HBA
2
HBD
102.6
PSA (Ų)
0.38
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 C21H25N5O3
MW 395.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.00

Activity Summary

IC50 3 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780S
CHEMBL4296398
 IC50 6.42 6.42 385.0 1
MOLM-13
CHEMBL3706572
 IC50 6.11 6.11 771.0 1
HCT-116
CHEMBL394
 IC50 6.1 6.1 799.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780S IC50 = 385.0 nM 6.42 Antiproliferative activity against human A2780S cells incubated for 72 hrs by MT... 34648295
MOLM-13 IC50 = 771.0 nM 6.11 Antiproliferative activity against human MOLM-13 cells incubated for 72 hrs by M... 34648295
HCT-116 IC50 = 799.0 nM 6.1 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