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Compound Detail

CHEMBL194734

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CC(C)(C)c1ccc(-c2[nH]nc3nnc(N)c-3c2-c2ccc(C(C)(C)C)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL194734
Phase Preclinical
Structure Type MOL
InChI Key FLPYZWJDFPTFKD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

399.5
MW (Da)
5.82
ALogP
4
HBA
2
HBD
80.5
PSA (Ų)
0.45
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29N5
MW 399.54
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.59

Activity Summary

IC50 2 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.07 5.07 8500.0 1
HeLa
CHEMBL399
 IC50 5.06 5.06 8780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 8500.0 nM 5.07 Cytotoxic effect against human colon carcinoma cell line (HT-29) 16250643
HeLa IC50 = 8780.0 nM 5.06 Cytotoxic effect against human cervical carcinoma cell line (HeLa) 16250643

Literature References

PubMed DOI Target Context # Activities
16250643 10.1021/jm058013g Unchecked 1
16250643 10.1021/jm058013g HT-29 1
16250643 10.1021/jm058013g HeLa 1
16250643 10.1021/jm058013g PC-3 1

Data from ChEMBL 36 via Core Engine