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Compound Detail

CHEMBL4094692

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CC1(C)CC(NC(=O)Nc2cccc(C#N)c2)c2ccccc2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4094692
Phase Preclinical
Structure Type MOL
InChI Key PHNOCAJDMIWLQZ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

321.4
MW (Da)
3.98
ALogP
3
HBA
2
HBD
74.2
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19N3O2
MW 321.38
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.20

Activity Summary

IC50 3 meas. best 4.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hs 683
CHEMBL612596
 IC50 4.51 4.51 31000.0 1
T98G
CHEMBL614775
 IC50 4.5 4.5 32000.0 1
Unchecked
CHEMBL612545
 IC50 4.42 4.42 38000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hs 683 IC50 = 31000.0 nM 4.51 Antiproliferative activity against human Hs683 cells after 72 hrs by MTT assay 28475330
T98G IC50 = 32000.0 nM 4.5 Antiproliferative activity against human T98G cells after 72 hrs by MTT assay 28475330
Unchecked IC50 = 38000.0 nM 4.42 Antiproliferative activity against human U373 cells after 72 hrs by MTT assay 28475330

Literature References

PubMed DOI Target Context # Activities
28475330 10.1021/acs.jmedchem.7b00533 Hs 683 1
28475330 10.1021/acs.jmedchem.7b00533 T98G 1
28475330 10.1021/acs.jmedchem.7b00533 Unchecked 1

Data from ChEMBL 36 via Core Engine